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

• ChemBase编号: 312211
• 分子式: C12H15N3O
• 平均质量: 217.267
• 单一同位素质量: 217.12151212
• SMILES: n1c(noc1CNCC)c1cc(ccc1)C
• Canonical SMILES: CCNCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C12H15N3O/c1-3-13-8-11-14-12(15-16-11)10-6-4-5-9(2)7-10/h4-7,13H,3,8H2,1-2H3
• InChIKey: LIICIUSGNVIRCN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 890324-23-9
• MDL号: MFCD07363425

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71592385
• LogD (pH = 7.4): 2.3429303
• Log P: 2.688978
• 摩尔折射率: 74.45 cm^3
• 极化性: 24.52859 Å^3
• 极化表面积: 50.95 Å^2