7-fluoro-N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-2-methylquinoline-4-carboxamide

• ChemBase编号: 789051
• 分子式: C20H16F4N2O2
• 平均质量: 392.3468528
• 单一同位素质量: 392.11479064
• SMILES: c12c(c(C(=O)NCC(c3cc(C(F)(F)F)ccc3)O)cc(n1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCC(c1cccc(c1)C(F)(F)F)O)C
• InChI: InChI=1S/C20H16F4N2O2/c1-11-7-16(15-6-5-14(21)9-17(15)26-11)19(28)25-10-18(27)12-3-2-4-13(8-12)20(22,23)24/h2-9,18,27H,10H2,1H3,(H,25,28)
• InChIKey: ZLSMRQVCTNKJFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.976053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.450021
• LogD (pH = 7.4): 3.4512596
• Log P: 3.4512756
• 摩尔折射率: 95.3111 cm^3
• 极化性: 36.162712 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.91
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5