3-bromo-5-cyclopropyl-1,2,4-oxadiazole

• ChemBase编号: 309259
• 分子式: C5H5BrN2O
• 平均质量: 189.01
• 单一同位素质量: 187.95852479
• SMILES: n1c(onc1Br)C1CC1
• Canonical SMILES: Brc1noc(n1)C1CC1
• InChI: InChI=1S/C5H5BrN2O/c6-5-7-4(9-8-5)3-1-2-3/h3H,1-2H2
• InChIKey: SKWIAZWIYKVAIP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 121562-08-1
• MDL号: MFCD12827917

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6127356
• LogD (pH = 7.4): 1.6127356
• Log P: 1.6127356
• 摩尔折射率: 36.6115 cm^3
• 极化性: 13.4102545 Å^3
• 极化表面积: 38.92 Å^2