2-(5-methyl-1,2,4-oxadiazol-3-yl)ethan-1-amine

• ChemBase编号: 307375
• 分子式: C5H9N3O
• 平均质量: 127.14446
• 单一同位素质量: 127.07456192
• SMILES: n1c(noc1C)CCN
• Canonical SMILES: NCCc1noc(n1)C
• InChI: InChI=1S/C5H9N3O/c1-4-7-5(2-3-6)8-9-4/h2-3,6H2,1H3
• InChIKey: ZYLOHWGMUMUSKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2,4-oxadiazol-3-yl)ethan-1-amine
• IUPAC传统名: 2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
• 别名: 2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine

登记号

• CAS号: 793616-64-5
• MDL号: MFCD11584194

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3086746
• LogD (pH = 7.4): -2.0487053
• Log P: -0.20507315
• 摩尔折射率: 33.7983 cm^3
• 极化性: 12.378608 Å^3
• 极化表面积: 64.94 Å^2