N-[(3,4-dimethoxyphenyl)methyl]-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-7-carboxamide

• ChemBase编号: 420900
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1cc(c(cc1)OC)OC)Cc1ncccc1)C)C
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)c1cccc2c1[nH]c(c2C)C)Cc1ccccn1
• InChI: InChI=1S/C26H27N3O3/c1-17-18(2)28-25-21(17)9-7-10-22(25)26(30)29(16-20-8-5-6-13-27-20)15-19-11-12-23(31-3)24(14-19)32-4/h5-14,28H,15-16H2,1-4H3
• InChIKey: PHVSBPCHMXXUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-7-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-7-carboxamide
• 别名: N-(3,4-dimethoxybenzyl)-2,3-dimethyl-N-(2-pyridinylmethyl)-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.07662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0627265
• LogD (pH = 7.4): 4.0801587
• Log P: 4.080386
• 摩尔折射率: 125.6797 cm^3
• 极化性: 48.911243 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 3.34
• LOG S: -5.87
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5