3-(chloromethyl)-5-cyclopentyl-1,2,4-oxadiazole

• ChemBase编号: 307587
• 分子式: C8H11ClN2O
• 平均质量: 186.63874
• 单一同位素质量: 186.05599066
• SMILES: n1c(onc1CCl)C1CCCC1
• Canonical SMILES: ClCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C8H11ClN2O/c9-5-7-10-8(12-11-7)6-3-1-2-4-6/h6H,1-5H2
• InChIKey: AIMLZTHNVMYLOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(chloromethyl)-5-cyclopentyl-1,2,4-oxadiazole
• IUPAC传统名: 3-(chloromethyl)-5-cyclopentyl-1,2,4-oxadiazole
• 别名: 3-(chloromethyl)-5-cyclopentyl-1,2,4-oxadiazole

登记号

• CAS号: 915925-39-2
• MDL号: MFCD08691634

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6464958
• LogD (pH = 7.4): 2.6464958
• Log P: 2.6464958
• 摩尔折射率: 47.0936 cm^3
• 极化性: 17.58374 Å^3
• 极化表面积: 38.92 Å^2