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

• ChemBase编号: 307171
• 分子式: C11H12N4O
• 平均质量: 216.23918
• 单一同位素质量: 216.10111102
• SMILES: n1c(onc1c1ccncc1)C1NCCC1
• Canonical SMILES: C1CNC(C1)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C11H12N4O/c1-2-9(13-5-1)11-14-10(15-16-11)8-3-6-12-7-4-8/h3-4,6-7,9,13H,1-2,5H2
• InChIKey: VSJDOOYVZDYJOU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08691542

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6179503
• LogD (pH = 7.4): 0.11680387
• Log P: 1.155405
• 摩尔折射率: 69.7896 cm^3
• 极化性: 22.984005 Å^3
• 极化表面积: 63.84 Å^2