8-fluoro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 515718
• 分子式: C18H14F2N2O3
• 平均质量: 344.3121664
• 单一同位素质量: 344.09724876
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NC(c1ccc(cc1)F)CO
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C18H14F2N2O3/c19-11-6-4-10(5-7-11)15(9-23)22-18(25)14-8-16(24)12-2-1-3-13(20)17(12)21-14/h1-8,15,23H,9H2,(H,21,24)(H,22,25)
• InChIKey: BCFVQMKKROROGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.3258705
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3677084
• LogD (pH = 7.4): 2.0590854
• Log P: 2.373832
• 摩尔折射率: 90.0508 cm^3
• 极化性: 32.447624 Å^3
• 极化表面积: 78.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3
• Log P: 2.83
• LOG S: -4.13
• 极化表面积: 82.19 Å^2