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

• ChemBase编号: 490262
• 分子式: C27H33FN4O2
• 平均质量: 464.5749232
• 单一同位素质量: 464.25875454
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)CCC(=O)N(C)C)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)CCC(=O)N(C)C)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C27H33FN4O2/c1-19-6-9-21-17-22(27(31(4)5)29-24(21)16-19)18-32(26(34)13-12-25(33)30(2)3)15-14-20-7-10-23(28)11-8-20/h6-11,16-17H,12-15,18H2,1-5H3
• InChIKey: YNLOAMRDXWGVJA-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]-N,N-dimethylbutanediamide
• IUPAC传统名: N'-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N'-[2-(4-fluorophenyl)ethyl]-N,N-dimethylsuccinamide
• 别名: N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-N',N'-dimethylsuccinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.567299
• LogD (pH = 7.4): 4.1211
• Log P: 4.136223
• 摩尔折射率: 134.6694 cm^3
• 极化性: 51.750725 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.32
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8