N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]cyclopropanecarboxamide

• ChemBase编号: 720099
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)C1CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C1CC1)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C26H31N3O4/c1-28(2)25-19(14-21-22(32-4)12-13-23(33-5)24(21)27-25)16-29(26(30)18-8-9-18)15-17-6-10-20(31-3)11-7-17/h6-7,10-14,18H,8-9,15-16H2,1-5H3
• InChIKey: QIMRZNKUEVSNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]cyclopropanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]cyclopropanecarboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(4-methoxybenzyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0052557
• LogD (pH = 7.4): 4.0325885
• Log P: 4.0329485
• 摩尔折射率: 128.9367 cm^3
• 极化性: 50.43562 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.4
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5