[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methanamine

• ChemBase编号: 312154
• 分子式: C13H17N3O
• 平均质量: 231.29358
• 单一同位素质量: 231.13716218
• SMILES: n1c(noc1CN)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: NCc1onc(n1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H17N3O/c1-13(2,3)10-6-4-9(5-7-10)12-15-11(8-14)17-16-12/h4-7H,8,14H2,1-3H3
• InChIKey: GXJWAKHWQZDCAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
• IUPAC传统名: [3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
• 别名: 1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methanamine

登记号

• MDL号: MFCD08691831

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4252738
• LogD (pH = 7.4): 2.8564324
• Log P: 3.0366464
• 摩尔折射率: 78.5515 cm^3
• 极化性: 26.369251 Å^3
• 极化表面积: 64.94 Å^2