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

• ChemBase编号: 307170
• 分子式: C11H12N4O
• 平均质量: 216.23918
• 单一同位素质量: 216.10111102
• SMILES: n1c(onc1c1cnccc1)C1NCCC1
• Canonical SMILES: C1CNC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C11H12N4O/c1-3-8(7-12-5-1)10-14-11(16-15-10)9-4-2-6-13-9/h1,3,5,7,9,13H,2,4,6H2
• InChIKey: GSELZSLDFVXXLZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 915924-48-0
• MDL号: MFCD08691541

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6220793
• LogD (pH = 7.4): 0.11801801
• Log P: 1.155405
• 摩尔折射率: 69.7896 cm^3
• 极化性: 22.98553 Å^3
• 极化表面积: 63.84 Å^2