N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)benzamide

• ChemBase编号: 629456
• 分子式: C27H33F3N4O4
• 平均质量: 534.5705296
• 单一同位素质量: 534.24539022
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)c1c(C(F)(F)F)cccc1)CCN(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1ccccc1C(F)(F)F)CCN(C)C)c(n2)N(C)C
• InChI: InChI=1S/C27H33F3N4O4/c1-32(2)12-13-34(26(35)18-10-8-9-11-20(18)27(28,29)30)16-17-14-19-21(31-25(17)33(3)4)15-22(36-5)24(38-7)23(19)37-6/h8-11,14-15H,12-13,16H2,1-7H3
• InChIKey: IRFYUBSYYBQUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)benzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.1877047
• LogD (pH = 7.4): 3.0781388
• Log P: 4.2793465
• 摩尔折射率: 141.5882 cm^3
• 极化性: 53.455395 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.46
• LOG S: -3.64
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 5