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

• ChemBase编号: 309289
• 分子式: C5H5ClN2O
• 平均质量: 144.559
• 单一同位素质量: 144.00904047
• SMILES: n1c(onc1Cl)C1CC1
• Canonical SMILES: Clc1noc(n1)C1CC1
• InChI: InChI=1S/C5H5ClN2O/c6-5-7-4(9-8-5)3-1-2-3/h3H,1-2H2
• InChIKey: CROPSQMCIJGGOL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22422033

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4626828
• LogD (pH = 7.4): 1.4626828
• Log P: 1.4626828
• 摩尔折射率: 34.0126 cm^3
• 极化性: 12.329268 Å^3
• 极化表面积: 38.92 Å^2