3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 309958
• 分子式: C7H11N3O
• 平均质量: 153.18174
• 单一同位素质量: 153.09021199
• SMILES: n1c(onc1C)[C@H]1NCCC1
• Canonical SMILES: Cc1noc(n1)[C@@H]1CCCN1
• InChI: InChI=1S/C7H11N3O/c1-5-9-7(11-10-5)6-3-2-4-8-6/h6,8H,2-4H2,1H3/t6-/m0/s1
• InChIKey: HVPGJKMIHQOPDG-LURJTMIESA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-methyl-5-[(2S)-2-pyrrolidinyl]-1,2,4-oxadiazole

登记号

• CAS号: 343246-61-7
• MDL号: MFCD18071021

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9542326
• LogD (pH = 7.4): -0.200695
• Log P: 0.5458326
• 摩尔折射率: 41.1598 cm^3
• 极化性: 15.394599 Å^3
• 极化表面积: 50.95 Å^2