2,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1H-indole-7-carboxamide

• ChemBase编号: 865719
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: c12c(C(=O)N([C@@H]3C(=O)NCCCC3)Cc3ccc(OCc4ncccc4)cc3)cccc2c(c([nH]1)C)C
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1cccc2c1[nH]c(c2C)C)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C30H32N4O3/c1-20-21(2)33-28-25(20)9-7-10-26(28)30(36)34(27-11-4-6-17-32-29(27)35)18-22-12-14-24(15-13-22)37-19-23-8-3-5-16-31-23/h3,5,7-10,12-16,27,33H,4,6,11,17-19H2,1-2H3,(H,32,35)/t27-/m0/s1
• InChIKey: LCXXBVOZQXSNHJ-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1H-indole-7-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1H-indole-7-carboxamide
• 别名: 2,3-dimethyl-N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.123405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.187222
• LogD (pH = 7.4): 4.1949964
• Log P: 4.1950965
• 摩尔折射率: 143.9073 cm^3
• 极化性: 56.0727 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.57
• LOG S: -7.16
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7