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

• ChemBase编号: 610726
• 分子式: C19H13FN4O2
• 平均质量: 348.3305232
• 单一同位素质量: 348.1022539
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H13FN4O2/c20-15-5-1-3-12-6-7-16(23-18(12)15)19(25)22-11-14-9-17(24-26-14)13-4-2-8-21-10-13/h1-10H,11H2,(H,22,25)
• InChIKey: OQCMWMQXWFQDLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.668189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5421772
• LogD (pH = 7.4): 2.5579858
• Log P: 2.558192
• 摩尔折射率: 92.3382 cm^3
• 极化性: 36.908295 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.02
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4