1-(4-chlorophenyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 414890
• 分子式: C29H30ClN3O4
• 平均质量: 520.0192
• 单一同位素质量: 519.19248414
• SMILES: C1(C(=O)N(Cc2c(nc3c(c2)c(ccc3OC)OC)N(C)C)Cc2occc2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C1(CC1)c1ccc(cc1)Cl)Cc1ccco1)c(n2)N(C)C)OC
• InChI: InChI=1S/C29H30ClN3O4/c1-32(2)27-19(16-23-24(35-3)11-12-25(36-4)26(23)31-27)17-33(18-22-6-5-15-37-22)28(34)29(13-14-29)20-7-9-21(30)10-8-20/h5-12,15-16H,13-14,17-18H2,1-4H3
• InChIKey: DCXXODXRWBSLDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.5170374
• LogD (pH = 7.4): 5.544369
• Log P: 5.544729
• 摩尔折射率: 144.2652 cm^3
• 极化性: 56.232407 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.91
• LOG S: -5.47
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6