8-fluoro-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 481619
• 分子式: C12H8F4N2O2
• 平均质量: 288.1977328
• 单一同位素质量: 288.05219039
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)NCC(F)(F)F
• InChI: InChI=1S/C12H8F4N2O2/c13-7-3-1-2-6-9(19)4-8(18-10(6)7)11(20)17-5-12(14,15)16/h1-4H,5H2,(H,17,20)(H,18,19)
• InChIKey: ZSYUFSXYDXRWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-4-oxo-N-(2,2,2-trifluoroethyl)-1H-quinoline-2-carboxamide
• 别名: 8-fluoro-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.321937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0859177
• LogD (pH = 7.4): 1.7759646
• Log P: 2.092088
• 摩尔折射率: 64.7094 cm^3
• 极化性: 22.130611 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.68
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3