8-fluoro-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]quinoline-2-carboxamide

• ChemBase编号: 479161
• 分子式: C15H14FN3O3
• 平均质量: 303.2883632
• 单一同位素质量: 303.10191954
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C15H14FN3O3/c16-11-3-1-2-10-4-5-12(18-13(10)11)14(20)17-6-7-19-8-9-22-15(19)21/h1-5H,6-9H2,(H,17,20)
• InChIKey: XJHVJUGLFXAPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.00915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4270741
• LogD (pH = 7.4): 1.4270742
• Log P: 1.4270742
• 摩尔折射率: 75.7437 cm^3
• 极化性: 29.87578 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.95
• LOG S: -2.22
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4