5-cyclobutyl-3-[(4-fluorobenzenesulfonyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 96625
• 分子式: C13H13FN2O3S
• 平均质量: 296.3173232
• 单一同位素质量: 296.06309151
• SMILES: S(=O)(=O)(c1ccc(cc1)F)Cc1noc(n1)C1CCC1
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C13H13FN2O3S/c14-10-4-6-11(7-5-10)20(17,18)8-12-15-13(19-16-12)9-2-1-3-9/h4-7,9H,1-3,8H2
• InChIKey: JCWZMGGIBQASLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-3-[(4-fluorobenzenesulfonyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-cyclobutyl-3-[(4-fluorobenzenesulfonyl)methyl]-1,2,4-oxadiazole
• 别名: 5-cyclobutyl-3-{[(4-fluorophenyl)sulphonyl]methyl}-1,2,4-oxadiazole

登记号

• MDL号: MFCD01765215
• PubChem SID: 162083274
• PubChem CID: 2781824

理论计算性质

• Acid pKa: 12.494128
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.678903
• LogD (pH = 7.4): 2.6788998
• Log P: 2.678903
• 摩尔折射率: 71.2093 cm^3
• 极化性: 27.376963 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true