N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 727516
• 分子式: C20H16F4N2O
• 平均质量: 376.3474528
• 单一同位素质量: 376.11987602
• SMILES: C(c1cc(cc(c1)CNC(=O)c1c2c(nc(c1)C)c(ccc2)C)F)(F)(F)F
• Canonical SMILES: Fc1cc(CNC(=O)c2cc(C)nc3c2cccc3C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C20H16F4N2O/c1-11-4-3-5-16-17(6-12(2)26-18(11)16)19(27)25-10-13-7-14(20(22,23)24)9-15(21)8-13/h3-9H,10H2,1-2H3,(H,25,27)
• InChIKey: OPHODJVQAWHMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1911
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5908437
• LogD (pH = 7.4): 4.594979
• Log P: 4.5950317
• 摩尔折射率: 94.3898 cm^3
• 极化性: 35.41254 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.73
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4