C38H37N3O8 Nondum Assignatum
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 663.72 | - |
| Densitas (Praedicta) | 1.304±0.06 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 8.27±0.10 | Temperatura Acida Maxima: 25°C |
SMILES Canonica O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6)C(O)C3
Subrisus Isomerici
C(OC[C@H]¹O[C@H](C[C@@H]¹O)N²C=C(C(NCC3=CC=CC=C3)=O)C(=O)NC²=O)(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C 6
InChI
InChI=1S/C38H37N3O8/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)48-24-33-32(42)21-34(49-33)4. 1-23-31(36(44)40-37(41)45)35(43)39-22-25-9-5-3-6-10-25/h3-20,23,32-34,42H,21-22,24H2,1-2H3,(H,39,43)(H,40,44,45)/t32-
,33+,34+/m⁻¹
Clavis InChI
NZBGRVLZISPURB-LBFZIJHGSA-N
| Proprietates praesto |
| Biologicus |
| Proprietates praesto |
| Chemica |
| Densitas |
| Lipinski |
| Structurae Relata |
Biologicus
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | 5250 | pH 1; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 5250 | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 5260 | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 5260 | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 5250 | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 5200 | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 4720 | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2460 | pH 8; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 466 | pH 9; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 96.9 | 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 | 16000 | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | 16000 | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 16000 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | 16000 | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 16000 | pH 5; Temperatura: 25°C | (1) ACD |
| Koc | 15800 | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | 14400 | pH 7; Temperatura: 25°C | (1) ACD |
| Koc | 7510 | pH 8; Temperatura: 25°C | (1) ACD |
| Koc | 1420 | pH 9; Temperatura: 25°C | (1) ACD |
| Koc | 296 | pH 10; Temperatura: 25°C | (1) ACD |
| logD | 5.20 | pH 1; Temperatura: 25°C | (1) ACD |
| logD | 5.20 | pH 2; Temperatura: 25°C | (1) ACD |
| logD | 5.20 | pH 3; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| logD | 5.20 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | 5.20 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | 5.19 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | 5.15 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | 4.87 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | 4.15 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | 3.46 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | 5.198±0.644 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 9.3 × 10⁻⁶ g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 9.3 × 10⁻⁶ g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 9.3 × 10⁻⁶ g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 9.3 × 10⁻⁶ g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 9.3 × 10⁻⁶ g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 9.3 × 10⁻⁶ g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 9.3 × 10⁻⁶ g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.1 x 10⁻⁵ g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 2.0 × 10⁻⁵ g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.1 × 10⁻⁴ g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.1 × 10⁻⁴ g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.1 x 10⁻⁵ g/L | Aqua non tamponata pH 7.00; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 1.4 × 10⁻⁸ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.4 × 10⁻⁸ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.4 × 10⁻⁸ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.4 × 10⁻⁸ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.4 × 10⁻⁸ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.4 × 10⁻⁸ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.4 × 10⁻⁸ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.6 × 10⁻⁸ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 3.0 × 10⁻⁸ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.6 × 10⁻⁷ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.7 × 10⁻⁷ mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.6 × 10⁻⁸ mol/L | Aqua non tamponata pH 7.00; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Pondus Moleculare | 663.72 | ||
| pKa | 8.27±0.10 | Temperatura Acida Maxima: 25°C | (1) ACD |
| pKa | -1.66±0.20 | Temperatura Maxima Fundamentalis: 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 | 1.304±0.06 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 508.6±3.0 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 | 13 | (1) ACD | |
| Acceptores H | 11 | (1) ACD | |
| Donatores H | 3 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 14 | (1) ACD | |
| logP | 5.198±0.644 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 663.72 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structurae Relata
| Possessio | Valor | Conditio | Fons |
| Area Superficialis Polaris | 136 A2 | (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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