8-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]quinoline-2-carboxamide

• ChemBase编号: 616431
• 分子式: C15H12FN3O2
• 平均质量: 285.2730832
• 单一同位素质量: 285.09135486
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C15H12FN3O2/c1-9-7-11(19-21-9)8-17-15(20)13-6-5-10-3-2-4-12(16)14(10)18-13/h2-7H,8H2,1H3,(H,17,20)
• InChIKey: UPFIZCHZIOVGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[(5-methyl-3-isoxazolyl)methyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.737069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1038196
• LogD (pH = 7.4): 2.1038208
• Log P: 2.1038208
• 摩尔折射率: 74.4809 cm^3
• 极化性: 28.644716 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.69
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3