(2E)-N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-3-(3-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide

• ChemBase编号: 730443
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)/C=C/c1cc(F)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)/C=C/c1cccc(c1)F)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C25H28FN3O3/c1-28(2)25-20(15-19-9-10-22(32-4)16-23(19)27-25)17-29(12-13-31-3)24(30)11-8-18-6-5-7-21(26)14-18/h5-11,14-16H,12-13,17H2,1-4H3/b11-8+
• InChIKey: ZFWKGPVBCSJIAR-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-3-(3-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-3-(3-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
• 别名: (2E)-N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-3-(3-fluorophenyl)-N-(2-methoxyethyl)acrylamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.74349
• LogD (pH = 7.4): 4.2846923
• Log P: 4.29918
• 摩尔折射率: 125.6746 cm^3
• 极化性: 48.134796 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: 5.08
• LOG S: -5.24
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6