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

• ChemBase编号: 423719
• 分子式: C32H36N4O3
• 平均质量: 524.65324
• 单一同位素质量: 524.27874103
• SMILES: c12c(C(=O)N([C@@H]3C(=O)NCCCC3)Cc3ccc(cc3)OCCCc3cnccc3)cccc2c(c([nH]1)C)C
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1cccc2c1[nH]c(c2C)C)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C32H36N4O3/c1-22-23(2)35-30-27(22)10-5-11-28(30)32(38)36(29-12-3-4-18-34-31(29)37)21-25-13-15-26(16-14-25)39-19-7-9-24-8-6-17-33-20-24/h5-6,8,10-11,13-17,20,29,35H,3-4,7,9,12,18-19,21H2,1-2H3,(H,34,37)/t29-/m0/s1
• InChIKey: DZGNSMAAQZIHGA-LJAQVGFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.567571
• LogD (pH = 7.4): 4.8413906
• Log P: 4.8468547
• 摩尔折射率: 153.7855 cm^3
• 极化性: 59.68742 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.28
• LOG S: -7.63
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 9