2-chloro-4-(1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 309565
• 分子式: C7H4ClN3O
• 平均质量: 181.57916
• 单一同位素质量: 181.00428944
• SMILES: c1(ncon1)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)c1nocn1
• InChI: InChI=1S/C7H4ClN3O/c8-6-3-5(1-2-9-6)7-10-4-12-11-7/h1-4H
• InChIKey: CEXOKGILJXKETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-(1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-chloro-4-(1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-chloro-4-(1,2,4-oxadiazol-3-yl)pyridine

登记号

• MDL号: MFCD18447667

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7429336
• LogD (pH = 7.4): 1.7429336
• Log P: 1.7429336
• 摩尔折射率: 55.7944 cm^3
• 极化性: 16.815588 Å^3
• 极化表面积: 51.81 Å^2