1-(4-chlorophenyl)-N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 386033
• 分子式: C27H27ClFN3O2
• 平均质量: 479.9735832
• 单一同位素质量: 479.17758302
• SMILES: C1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)F)N2CCOCC2)C2CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N(C1CC1)Cc1cc2ccc(cc2nc1N1CCOCC1)F
• InChI: InChI=1S/C27H27ClFN3O2/c28-21-4-2-20(3-5-21)27(9-10-27)26(33)32(23-7-8-23)17-19-15-18-1-6-22(29)16-24(18)30-25(19)31-11-13-34-14-12-31/h1-6,15-16,23H,7-14,17H2
• InChIKey: KJVAWHYCSAMRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-cyclopropyl-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3694053
• LogD (pH = 7.4): 5.4637675
• Log P: 5.465118
• 摩尔折射率: 130.8374 cm^3
• 极化性: 50.990364 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -6.8
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6