8-fluoro-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 675880
• 分子式: C12H8F4N2O2
• 平均质量: 288.1977328
• 单一同位素质量: 288.05219039
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)NCC(F)(F)F
• InChI: InChI=1S/C12H8F4N2O2/c13-8-3-1-2-6-9(8)17-4-7(10(6)19)11(20)18-5-12(14,15)16/h1-4H,5H2,(H,17,19)(H,18,20)
• InChIKey: YQYRLAMDFULFAV-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-3-carboxamide
• IUPAC传统名: 8-fluoro-4-oxo-N-(2,2,2-trifluoroethyl)-1H-quinoline-3-carboxamide
• 别名: 8-fluoro-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.103012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0415545
• LogD (pH = 7.4): 1.6194968
• Log P: 2.0517046
• 摩尔折射率: 63.4784 cm^3
• 极化性: 22.130508 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