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

• ChemBase编号: 307169
• 分子式: C9H15N3O2
• 平均质量: 197.2343
• 单一同位素质量: 197.11642674
• SMILES: n1c(onc1CCOC)C1NCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN1
• InChI: InChI=1S/C9H15N3O2/c1-13-6-4-8-11-9(14-12-8)7-3-2-5-10-7/h7,10H,2-6H2,1H3
• InChIKey: AIOJUNMIGBTXBF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 915920-00-2
• MDL号: MFCD08691540

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9869853
• LogD (pH = 7.4): -0.23376502
• Log P: 0.5070431
• 摩尔折射率: 52.3126 cm^3
• 极化性: 19.786465 Å^3
• 极化表面积: 60.18 Å^2