1-(4-chlorophenyl)-N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclopropane-1-carboxamide

• ChemBase编号: 816625
• 分子式: C26H30ClN3O3
• 平均质量: 467.9877
• 单一同位素质量: 467.19756952
• SMILES: C1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)OC)N(C)C)CCOC)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COCCN(C(=O)C1(CC1)c1ccc(cc1)Cl)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C26H30ClN3O3/c1-29(2)24-19(15-18-5-10-22(33-4)16-23(18)28-24)17-30(13-14-32-3)25(31)26(11-12-26)20-6-8-21(27)9-7-20/h5-10,15-16H,11-14,17H2,1-4H3
• InChIKey: JPHOEZPTNIFBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.314965
• LogD (pH = 7.4): 4.856215
• Log P: 4.870705
• 摩尔折射率: 131.842 cm^3
• 极化性: 51.625835 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 5.25
• LOG S: -5.06
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6