N-[(8-methoxyquinolin-5-yl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 404552
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C24H25N3O2/c1-14-8-9-15(2)21-20(14)16(3)22(26-21)24(28)27(4)13-17-10-11-19(29-5)23-18(17)7-6-12-25-23/h6-12,26H,13H2,1-5H3
• InChIKey: HBJDNFUXZFDKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 4.5542865
• LogD (pH = 7.4): 4.5547166
• Log P: 4.554722
• 摩尔折射率: 116.0145 cm^3
• 极化性: 46.140057 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.199472
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.77
• LOG S: -5.5
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1