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

• ChemBase编号: 307153
• 分子式: C8H15N3O
• 平均质量: 169.2242
• 单一同位素质量: 169.12151212
• SMILES: n1c(noc1CNC)CC(C)C
• Canonical SMILES: CNCc1onc(n1)CC(C)C
• InChI: InChI=1S/C8H15N3O/c1-6(2)4-7-10-8(5-9-3)12-11-7/h6,9H,4-5H2,1-3H3
• InChIKey: GCVYRKZJCRULMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: 1-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-methylmethanamine

登记号

• CAS号: 915924-39-9
• MDL号: MFCD08691538

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21461792
• LogD (pH = 7.4): 1.2022214
• Log P: 1.3731873
• 摩尔折射率: 47.65 cm^3
• 极化性: 17.943047 Å^3
• 极化表面积: 50.95 Å^2