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

• ChemBase编号: 484348
• 分子式: C18H15FN2O3
• 平均质量: 326.3217032
• 单一同位素质量: 326.10667057
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NC(c1c(O)cccc1)C
• Canonical SMILES: CC(c1ccccc1O)NC(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C18H15FN2O3/c1-10(11-5-2-3-8-15(11)22)21-18(24)13-9-20-16-12(17(13)23)6-4-7-14(16)19/h2-10,22H,1H3,(H,20,23)(H,21,24)
• InChIKey: XWKADFLSKOJLEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.117539
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9243293
• LogD (pH = 7.4): 2.5109
• Log P: 2.9340913
• 摩尔折射率: 89.0406 cm^3
• 极化性: 32.690865 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 3.05
• LOG S: -3.6
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3