N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide

• ChemBase编号: 328127
• 分子式: C32H29N3O4
• 平均质量: 519.59036
• 单一同位素质量: 519.21580642
• SMILES: c12c(c([nH]c1ccc(C(=O)N(Cc1cc(OCc3cc4c(OCO4)cc3)ccc1)Cc1ncccc1)c2)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H29N3O4/c1-21-22(2)34-29-11-10-25(16-28(21)29)32(36)35(18-26-7-3-4-13-33-26)17-23-6-5-8-27(14-23)37-19-24-9-12-30-31(15-24)39-20-38-30/h3-16,34H,17-20H2,1-2H3
• InChIKey: SISOEFRZJVHQPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
• IUPAC传统名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
• 别名: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-2,3-dimethyl-N-(2-pyridinylmethyl)-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 17.12138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.5681043
• LogD (pH = 7.4): 5.585537
• Log P: 5.585764
• 摩尔折射率: 149.596 cm^3
• 极化性: 58.43861 Å^3
• 极化表面积: 76.68 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: 1
• Log P: 4.94
• LOG S: -7.53
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 8