7-fluoro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 564691
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)c1cc(C)nc2c1ccc(c2)F)C
• InChI: InChI=1S/C20H19FN2O2/c1-12-9-18(17-8-7-15(21)11-19(17)22-12)20(24)23-13(2)14-5-4-6-16(10-14)25-3/h4-11,13H,1-3H3,(H,23,24)/t13-/m1/s1
• InChIKey: UNZWDXWSVRDQTE-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.095363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4614387
• LogD (pH = 7.4): 3.4626503
• Log P: 3.4626658
• 摩尔折射率: 94.2569 cm^3
• 极化性: 36.980343 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.03
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4