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

• ChemBase编号: 307376
• 分子式: C6H11N3O
• 平均质量: 141.17104
• 单一同位素质量: 141.09021199
• SMILES: n1c(noc1CC)CCN
• Canonical SMILES: NCCc1noc(n1)CC
• InChI: InChI=1S/C6H11N3O/c1-2-6-8-5(3-4-7)9-10-6/h2-4,7H2,1H3
• InChIKey: HLMOXJDQNDGESR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 946667-66-9
• MDL号: MFCD11584195

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6594563
• LogD (pH = 7.4): -1.3986814
• Log P: 0.44389677
• 摩尔折射率: 38.4252 cm^3
• 极化性: 14.204661 Å^3
• 极化表面积: 64.94 Å^2