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

• ChemBase编号: 307224
• 分子式: C7H13N3O
• 平均质量: 155.19762
• 单一同位素质量: 155.10586205
• SMILES: n1c(noc1C)CNC(C)C
• Canonical SMILES: CC(NCc1noc(n1)C)C
• InChI: InChI=1S/C7H13N3O/c1-5(2)8-4-7-9-6(3)11-10-7/h5,8H,4H2,1-3H3
• InChIKey: PVGPTGOCYTVTGP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 915924-63-9
• MDL号: MFCD08691561

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8334143
• LogD (pH = 7.4): 0.58470213
• Log P: 0.75632596
• 摩尔折射率: 43.0409 cm^3
• 极化性: 16.109936 Å^3
• 极化表面积: 50.95 Å^2