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

• ChemBase编号: 307159
• 分子式: C6H11N3O
• 平均质量: 141.17104
• 单一同位素质量: 141.09021199
• SMILES: n1c(onc1CC)C(N)C
• Canonical SMILES: CCc1noc(n1)C(N)C
• InChI: InChI=1S/C6H11N3O/c1-3-5-8-6(4(2)7)10-9-5/h4H,3,7H2,1-2H3
• InChIKey: OVOVGJQTNKAODY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 936940-40-8
• MDL号: MFCD09802311

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0626212
• LogD (pH = 7.4): 0.49981153
• Log P: 0.7776122
• 摩尔折射率: 38.2197 cm^3
• 极化性: 14.27813 Å^3
• 极化表面积: 64.94 Å^2