3-bromo-5-tert-butyl-1,2,4-oxadiazole

• ChemBase编号: 309296
• 分子式: C6H9BrN2O
• 平均质量: 205.05246
• 单一同位素质量: 203.98982492
• SMILES: n1c(onc1Br)C(C)(C)C
• Canonical SMILES: CC(c1onc(n1)Br)(C)C
• InChI: InChI=1S/C6H9BrN2O/c1-6(2,3)4-8-5(7)9-10-4/h1-3H3
• InChIKey: LEFVEWIUWCRZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-5-tert-butyl-1,2,4-oxadiazole
• IUPAC传统名: 3-bromo-5-tert-butyl-1,2,4-oxadiazole
• 别名: 3-bromo-5-tert-butyl-1,2,4-oxadiazole

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6324759
• LogD (pH = 7.4): 2.6324759
• Log P: 2.6324759
• 摩尔折射率: 42.9147 cm^3
• 极化性: 15.862848 Å^3
• 极化表面积: 38.92 Å^2