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

• ChemBase编号: 600976
• 分子式: C26H33FN4O4
• 平均质量: 484.5630232
• 单一同位素质量: 484.24858378
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)c1c(F)cccc1)CCN(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1ccccc1F)CCN(C)C)c(n2)N(C)C
• InChI: InChI=1S/C26H33FN4O4/c1-29(2)12-13-31(26(32)18-10-8-9-11-20(18)27)16-17-14-19-21(28-25(17)30(3)4)15-22(33-5)24(35-7)23(19)34-6/h8-11,14-15H,12-13,16H2,1-7H3
• InChIKey: BMRDVRKVKWBFJM-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-fluorobenzamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-2-fluorobenzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5474414
• LogD (pH = 7.4): 2.3429928
• Log P: 3.5442002
• 摩尔折射率: 135.8309 cm^3
• 极化性: 52.125847 Å^3
• 极化表面积: 67.37 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: 6
• 质子供体: 0
• Log P: 4.67
• LOG S: -2.86
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 5