5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(pyridin-4-yl)pyridine

• ChemBase编号: 439656
• 分子式: C19H14N4O
• 平均质量: 314.34066
• 单一同位素质量: 314.11676109
• SMILES: n1c(noc1c1cnc(cc1)c1ccncc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1ccc(nc1)c1ccncc1
• InChI: InChI=1S/C19H14N4O/c1-13-4-2-3-5-16(13)18-22-19(24-23-18)15-6-7-17(21-12-15)14-8-10-20-11-9-14/h2-12H,1H3
• InChIKey: JGRLSAKJKZGPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(pyridin-4-yl)pyridine
• 别名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.260969
• LogD (pH = 7.4): 4.2764573
• Log P: 4.276659
• 摩尔折射率: 112.6784 cm^3
• 极化性: 36.983315 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.86
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3