8-fluoro-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 456900
• 分子式: C18H15FN2O4
• 平均质量: 342.3211032
• 单一同位素质量: 342.10158519
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCC(c1cc(O)ccc1)O
• Canonical SMILES: Oc1cccc(c1)C(CNC(=O)c1cc(=O)c2c([nH]1)c(F)ccc2)O
• InChI: InChI=1S/C18H15FN2O4/c19-13-6-2-5-12-15(23)8-14(21-17(12)13)18(25)20-9-16(24)10-3-1-4-11(22)7-10/h1-8,16,22,24H,9H2,(H,20,25)(H,21,23)
• InChIKey: TVSJHDXTIPVEIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-oxo-1H-quinoline-2-carboxamide
• 别名: 8-fluoro-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.343001
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.9216708
• LogD (pH = 7.4): 1.6183972
• Log P: 1.9275647
• 摩尔折射率: 91.8153 cm^3
• 极化性: 33.34886 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.83
• LOG S: -2.68
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4