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

• ChemBase编号: 824863
• 分子式: C19H14FN5O2
• 平均质量: 363.3451632
• 单一同位素质量: 363.11315293
• SMILES: c1(nc(on1)CCNC(=O)c1nc2c(F)cccc2cc1)c1ncccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H14FN5O2/c20-13-5-3-4-12-7-8-15(23-17(12)13)19(26)22-11-9-16-24-18(25-27-16)14-6-1-2-10-21-14/h1-8,10H,9,11H2,(H,22,26)
• InChIKey: HAAWRBFEJSDMLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0205765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0868883
• LogD (pH = 7.4): 3.0868883
• Log P: 3.0868883
• 摩尔折射率: 105.9361 cm^3
• 极化性: 37.230717 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.67
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5