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

• ChemBase编号: 351707
• 分子式: C26H28FN3O2
• 平均质量: 433.5178232
• 单一同位素质量: 433.21655537
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C1CC1)C(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N(C1CC1)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C26H28FN3O2/c1-17-4-5-19-15-20(26(29(2)3)28-23(19)14-17)16-30(22-10-11-22)25(32)13-12-24(31)18-6-8-21(27)9-7-18/h4-9,14-15,22H,10-13,16H2,1-3H3
• InChIKey: SYPARRWTGPWRKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.990436
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1336136
• LogD (pH = 7.4): 4.6873627
• Log P: 4.7024827
• 摩尔折射率: 124.7145 cm^3
• 极化性: 48.02415 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.98
• LOG S: -5.55
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7