8-fluoro-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}quinoline-2-carboxamide

• ChemBase编号: 816494
• 分子式: C19H14FN5O2
• 平均质量: 363.3451632
• 单一同位素质量: 363.11315293
• SMILES: n1c(noc1C(NC(=O)c1nc2c(F)cccc2cc1)C)c1ncccc1
• Canonical SMILES: CC(c1onc(n1)c1ccccn1)NC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H14FN5O2/c1-11(19-24-17(25-27-19)14-7-2-3-10-21-14)22-18(26)15-9-8-12-5-4-6-13(20)16(12)23-15/h2-11H,1H3,(H,22,26)
• InChIKey: GJSJFMQBEKLVJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-{1-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.636377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4206038
• LogD (pH = 7.4): 3.4206038
• Log P: 3.4206038
• 摩尔折射率: 105.7306 cm^3
• 极化性: 37.2298 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.81
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4