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

• ChemBase编号: 548209
• 分子式: C24H28FN3O3
• 平均质量: 425.4958232
• 单一同位素质量: 425.21146999
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1ccc(cc1)F)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C24H28FN3O3/c1-27(2)24-19(14-18-7-10-21(31-4)15-22(18)26-24)16-28(11-12-30-3)23(29)13-17-5-8-20(25)9-6-17/h5-10,14-15H,11-13,16H2,1-4H3
• InChIKey: RRVMDEAGUQXWHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2183459
• LogD (pH = 7.4): 3.7595975
• Log P: 3.774088
• 摩尔折射率: 119.9803 cm^3
• 极化性: 46.46026 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.48
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6