5-(4-methanesulfonylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 504003
• 分子式: C13H14N2O4S
• 平均质量: 294.32626
• 单一同位素质量: 294.06742794
• SMILES: n1c(noc1c1ccc(S(=O)(=O)C)cc1)C1COCC1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H14N2O4S/c1-20(16,17)11-4-2-9(3-5-11)13-14-12(15-19-13)10-6-7-18-8-10/h2-5,10H,6-8H2,1H3
• InChIKey: MCJFLIIXOBYSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methanesulfonylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(4-methanesulfonylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[4-(methylsulfonyl)phenyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 19.664318
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2435607
• LogD (pH = 7.4): 1.2435608
• Log P: 1.2435608
• 摩尔折射率: 84.3994 cm^3
• 极化性: 29.008814 Å^3
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.75
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 3