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

• ChemBase编号: 562168
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: n1c(onc1C1COCC1)C1(c2ccc(S(=O)(=O)C)cc2)CCC1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)C1(CCC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C17H20N2O4S/c1-24(20,21)14-5-3-13(4-6-14)17(8-2-9-17)16-18-15(19-23-16)12-7-10-22-11-12/h3-6,12H,2,7-11H2,1H3
• InChIKey: RYJWFWDKNOPLSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.695137
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2827191
• LogD (pH = 7.4): 2.2827191
• Log P: 2.2827191
• 摩尔折射率: 100.8291 cm^3
• 极化性: 34.8747 Å^3
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.06
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 4