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

• ChemBase编号: 568261
• 分子式: C20H19FN2O4
• 平均质量: 370.3742632
• 单一同位素质量: 370.13288532
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)c1c[nH]c2c(c1=O)cccc2F)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C20H19FN2O4/c1-2-23(11-17(25)12-5-3-6-13(24)9-12)20(27)15-10-22-18-14(19(15)26)7-4-8-16(18)21/h3-10,17,24-25H,2,11H2,1H3,(H,22,26)
• InChIKey: LXCRAFOBMYFGKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.0586524
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4564598
• LogD (pH = 7.4): 2.009575
• Log P: 2.4676652
• 摩尔折射率: 100.2296 cm^3
• 极化性: 37.009483 Å^3
• 极化表面积: 89.87 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: 4
• 质子供体: 3
• Log P: 2.58
• LOG S: -3.52
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 5