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

• ChemBase编号: 720904
• 分子式: C31H34N4O4
• 平均质量: 526.62606
• 单一同位素质量: 526.25800559
• SMILES: c12c(C(=O)N([C@@H]3C(=O)NCCCC3)Cc3cc(OCc4cnccc4)c(cc3)OC)cccc2c(c([nH]1)C)C
• Canonical SMILES: COc1ccc(cc1OCc1cccnc1)CN(C(=O)c1cccc2c1[nH]c(c2C)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C31H34N4O4/c1-20-21(2)34-29-24(20)9-6-10-25(29)31(37)35(26-11-4-5-15-33-30(26)36)18-22-12-13-27(38-3)28(16-22)39-19-23-8-7-14-32-17-23/h6-10,12-14,16-17,26,34H,4-5,11,15,18-19H2,1-3H3,(H,33,36)/t26-/m0/s1
• InChIKey: YSXDXCYYFCWFFH-SANMLTNESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.926085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8962169
• LogD (pH = 7.4): 3.9551342
• Log P: 3.9559534
• 摩尔折射率: 150.8927 cm^3
• 极化性: 58.58255 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.31
• LOG S: -6.78
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7