![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-onum, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-, (2R,3R,3aS,9aR)- (9Cl, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-onum, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI) Imago Praecipua.](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-onum, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-, (2R,3R,3aS,9aR)- (9Cl, ACI)
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 542.58 | - |
| Punctum Ebullitionis (Praedictum) | 692.9±65.0°C | Prelum: 760 Torr |
| Densitas (Praedicta) | 1.33±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 12.51±0.60 | Temperatura Acida Maxima: 25°C |
SMILES Canonici O=C1N=C2OC3C(O)C(OC3N2C=C1C)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
SMILES Isomerica C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=C(C)C(=O)N3)[H])[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26(34)25(39-29)18-38-31(20-7-5-4-6-8-20,21-9-13-23(36-2)14-10-21)
)22-11-15-24(37-3)16-12-22/h4-17,25-27,29,34H,18H2,1-3H3/t25-,26-,27+,29-/m1/s1
Clavis InChI
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Aliud Nomen pro hac Substantia
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-onum (ACI)
Spectra praesto sunt
1H NMR
13C NMR
Missa
| Proprietates praesto |
| Biologicus |
| Chemica |
| Densitas |
| Lipinski |
| Structurae Relata |
| Thermalis |
Biologicus
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | 2800 | pH 1; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2800 | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2800 | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2800 | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2800 | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2800 | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2800 | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2800 | pH 8; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2800 | pH 9; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2790 | pH 10; Temperatura: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Chemica
| Possessio | Valor | Conditio | Fons |
| Koc | 10200 | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | 10200 | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 10200 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | 10200 | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 10200 | pH 5; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Koc | 10200 | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | 10200 | pH 7; Temperatura: 25°C | (1) ACD |
| Koc | 10200 | pH 8; Temperatura: 25°C | (1) ACD |
| Koc | 10200 | pH 9; Temperatura: 25°C | (1) ACD |
| Koc | 10200 | pH 10; Temperatura: 25°C | (1) ACD |
| logD | 4.84 | pH 1; Temperatura: 25°C | (1) ACD |
| logD | 4.84 | pH 2; Temperatura: 25°C | (1) ACD |
| logD | 4.84 | pH 3; Temperatura: 25°C | (1) ACD |
| logD | 4.84 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | 4.84 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | 4.84 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | 4.84 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | 4.84 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | 4.84 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | 4.84 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | 4.839±0.618 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 3.6 × 10⁻⁴ g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.6 × 10⁻⁴ g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.6 × 10⁻⁴ g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.6 × 10⁻⁴ g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.6 × 10⁻⁴ g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.6 × 10⁻⁴ g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.6 × 10⁻⁴ g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.6 × 10⁻⁴ g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.6 × 10⁻⁴ g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.6 × 10⁻⁴ g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.6 × 10⁻⁴ g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.6 × 10⁻⁴ g/L | Aqua non tamponata pH 7.00; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 6.6 × 10⁻⁷ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.6 × 10⁻⁷ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.6 × 10⁻⁷ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.6 × 10⁻⁷ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Solubilitas Molaris | 6.6 × 10⁻⁷ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.6 × 10⁻⁷ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.6 × 10⁻⁷ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.6 × 10⁻⁷ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.6 × 10⁻⁷ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.6 × 10⁻⁷ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.7 × 10⁻⁷ mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.6 × 10⁻⁷ mol/L | Aqua non tamponata pH 7.00; Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 542.58 | ||
| pKa | 12.51±0.60 | Temperatura Acida Maxima: 25°C | (1) ACD |
| pKa | -4.38±0.60 | Temperatura Maxima Fundamentalis: 25°C | (1) ACD |
| Pressio Vaporis | 3.73 × 10⁻⁵ Torr | Temperatura: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Densitas
| Possessio | Valor | Conditio | Fons |
| Densitas | 1.33±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 404.9±7.0 cm³/mol | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Possessio | Valor | Conditio | Fons |
| Obligationes libere rotabiles | 9 | (1) ACD | |
| Acceptores H | 9 | (1) ACD | |
| Donatores H | 1 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 10 | (1) ACD | |
| logP | 4.839±0.618 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 542.58 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structurae Relata
| Possessio | Valor | Conditio | Fons |
| Area Superficialis Polaris | 99.1 A2 | (1) ACD | |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Thermalis
| Possessio | Valor | Conditio | Fons |
| Punctum Ebullitionis | 692.9±65.0°C | Prelum: 760 Torr | (1) ACD |
| Enthalpia Vaporizationis | 106.61±3.0 kJ/mol | Prelum: 760 Torr | (1) ACD |
| Punctum Inflammationis | 372.8±34.3°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra praesto sunt
1H NMR
13C NMR
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