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

• ChemBase编号: 480005
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)COC)CCc1ccc(F)cc1
• Canonical SMILES: COCC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O2/c1-17-5-8-19-14-20(24(27(2)3)26-22(19)13-17)15-28(23(29)16-30-4)12-11-18-6-9-21(25)10-7-18/h5-10,13-14H,11-12,15-16H2,1-4H3
• InChIKey: XITNRRPTBBPXCW-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]-2-methoxyacetamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-methoxyacetamide
• 别名: N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 19.788973
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9279118
• LogD (pH = 7.4): 4.4817066
• Log P: 4.496829
• 摩尔折射率: 118.6139 cm^3
• 极化性: 45.71027 Å^3
• 极化表面积: 45.67 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: 4.83
• LOG S: -5.0
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6