8-fluoro-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}quinoline-2-carboxamide

• ChemBase编号: 846458
• 分子式: C19H14F4N2O2
• 平均质量: 378.3202728
• 单一同位素质量: 378.09914058
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCC(c1c(C(F)(F)F)cccc1)O
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C19H14F4N2O2/c20-14-7-3-4-11-8-9-15(25-17(11)14)18(27)24-10-16(26)12-5-1-2-6-13(12)19(21,22)23/h1-9,16,26H,10H2,(H,24,27)
• InChIKey: BOHCDABVPNAJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.862351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7057557
• LogD (pH = 7.4): 3.7057557
• Log P: 3.7057557
• 摩尔折射率: 90.3476 cm^3
• 极化性: 34.42368 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: 2.99
• LOG S: -4.51
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5