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

• ChemBase编号: 370473
• 分子式: C26H30FN3O4
• 平均质量: 467.5325032
• 单一同位素质量: 467.22203468
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)CCC(=O)c1ccc(cc1)F)CCOC
• Canonical SMILES: COCCN(C(=O)CCC(=O)c1ccc(cc1)F)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C26H30FN3O4/c1-29(2)26-20(15-19-7-10-22(34-4)16-23(19)28-26)17-30(13-14-33-3)25(32)12-11-24(31)18-5-8-21(27)9-6-18/h5-10,15-16H,11-14,17H2,1-4H3
• InChIKey: JVOOGXAMZQCBBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.994026
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.963107
• LogD (pH = 7.4): 3.5043595
• Log P: 3.5188498
• 摩尔折射率: 129.9688 cm^3
• 极化性: 50.202538 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.55
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8