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

• ChemBase编号: 307654
• 分子式: C8H15N3O
• 平均质量: 169.2242
• 单一同位素质量: 169.12151212
• SMILES: n1c(onc1CCNC)C(C)C
• Canonical SMILES: CNCCc1noc(n1)C(C)C
• InChI: InChI=1S/C8H15N3O/c1-6(2)8-10-7(11-12-8)4-5-9-3/h6,9H,4-5H2,1-3H3
• InChIKey: ZRCBXQMHVBPEPW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09802321

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8846427
• LogD (pH = 7.4): -0.6139043
• Log P: 1.3724592
• 摩尔折射率: 47.7743 cm^3
• 极化性: 17.867823 Å^3
• 极化表面积: 50.95 Å^2