[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methanamine

• ChemBase编号: 307582
• 分子式: C7H13N3O
• 平均质量: 155.19762
• 单一同位素质量: 155.10586205
• SMILES: n1c(noc1CC(C)C)CN
• Canonical SMILES: NCc1noc(n1)CC(C)C
• InChI: InChI=1S/C7H13N3O/c1-5(2)3-7-9-6(4-8)10-11-7/h5H,3-4,8H2,1-2H3
• InChIKey: UOJIATXXMLNFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methanamine
• IUPAC传统名: [5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methanamine
• 别名: 1-(5-isobutyl-1,2,4-oxadiazol-3-yl)methanamine

登记号

• MDL号: MFCD08691627

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9719217
• LogD (pH = 7.4): 0.64258474
• Log P: 0.9812864
• 摩尔折射率: 42.8754 cm^3
• 极化性: 16.109623 Å^3
• 极化表面积: 64.94 Å^2