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

• ChemBase编号: 330939
• 分子式: C27H32ClN3O3
• 平均质量: 482.01428
• 单一同位素质量: 481.21321958
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)C1(c2ccc(cc2)Cl)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1(CCC1)c1ccc(cc1)Cl)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C27H32ClN3O3/c1-30(2)25-20(16-19-6-11-23(34-4)17-24(19)29-25)18-31(14-15-33-3)26(32)27(12-5-13-27)21-7-9-22(28)10-8-21/h6-11,16-17H,5,12-15,18H2,1-4H3
• InChIKey: FEQBDAKUZRKNAF-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)cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7595334
• LogD (pH = 7.4): 5.3007836
• Log P: 5.3152742
• 摩尔折射率: 136.443 cm^3
• 极化性: 53.468323 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.81
• LOG S: -4.88
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6