3-(propan-2-yl)-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 307168
• 分子式: C9H15N3O
• 平均质量: 181.2349
• 单一同位素质量: 181.12151212
• SMILES: n1c(onc1C(C)C)C1NCCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1)C
• InChI: InChI=1S/C9H15N3O/c1-6(2)8-11-9(13-12-8)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3
• InChIKey: GSWFRCZSMPURBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole

登记号

• MDL号: MFCD09055303

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.763932
• LogD (pH = 7.4): 0.98936266
• Log P: 1.731464
• 摩尔折射率: 50.3612 cm^3
• 极化性: 19.05837 Å^3
• 极化表面积: 50.95 Å^2