ethyl({[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 307591
• 分子式: C8H15N3O
• 平均质量: 169.2242
• 单一同位素质量: 169.12151212
• SMILES: n1c(noc1CNCC)C(C)C
• Canonical SMILES: CCNCc1onc(n1)C(C)C
• InChI: InChI=1S/C8H15N3O/c1-4-9-5-7-10-8(6(2)3)11-12-7/h6,9H,4-5H2,1-3H3
• InChIKey: DJPLWNJQMFFLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: ethyl[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine

登记号

• MDL号: MFCD08691640

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11741037
• LogD (pH = 7.4): 1.3387372
• Log P: 1.5314629
• 摩尔折射率: 47.8235 cm^3
• 极化性: 17.942877 Å^3
• 极化表面积: 50.95 Å^2