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

• ChemBase编号: 307653
• 分子式: C6H11N3O
• 平均质量: 141.17104
• 单一同位素质量: 141.09021199
• SMILES: n1c(noc1C)CCNC
• Canonical SMILES: CNCCc1noc(n1)C
• InChI: InChI=1S/C6H11N3O/c1-5-8-6(9-10-5)3-4-7-2/h7H,3-4H2,1-2H3
• InChIKey: ZZQZCTVJNGKPMO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09971194

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0706673
• LogD (pH = 7.4): -1.8011796
• Log P: 0.18682773
• 摩尔折射率: 38.5729 cm^3
• 极化性: 14.204899 Å^3
• 极化表面积: 50.95 Å^2