N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]cyclopropanecarboxamide

• ChemBase编号: 765365
• 分子式: C27H32FN3O4
• 平均质量: 481.5590832
• 单一同位素质量: 481.23768474
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)C1CC1)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)C1CC1)CCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C27H32FN3O4/c1-30(2)26-19(14-21-22(29-26)15-23(33-3)25(35-5)24(21)34-4)16-31(27(32)18-8-9-18)13-12-17-6-10-20(28)11-7-17/h6-7,10-11,14-15,18H,8-9,12-13,16H2,1-5H3
• InChIKey: HRHYCVNGLBDMDW-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-(4-fluorophenyl)ethyl]cyclopropanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]cyclopropanecarboxamide
• 别名: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2264843
• LogD (pH = 7.4): 4.3615003
• Log P: 4.4643116
• 摩尔折射率: 133.9081 cm^3
• 极化性: 51.925674 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.7
• LOG S: -5.77
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6