N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]cyclopropanecarboxamide

• ChemBase编号: 825585
• 分子式: C25H28FN3O
• 平均质量: 405.5077232
• 单一同位素质量: 405.22164075
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)C1CC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)C1CC1)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C25H28FN3O/c1-17-4-7-20-15-21(24(28(2)3)27-23(20)14-17)16-29(25(30)19-8-9-19)13-12-18-5-10-22(26)11-6-18/h4-7,10-11,14-15,19H,8-9,12-13,16H2,1-3H3
• InChIKey: TVLWOKZDORJFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]cyclopropanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]cyclopropanecarboxamide
• 别名: N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8818235
• LogD (pH = 7.4): 5.435624
• Log P: 5.450747
• 摩尔折射率: 119.5597 cm^3
• 极化性: 46.140907 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.06
• LOG S: -6.3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6