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

• ChemBase编号: 662049
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: n1c(onc1C1COCC1)C1(c2ccc(S(=O)(=O)C)cc2)CCCCC1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)C1(CCCCC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C19H24N2O4S/c1-26(22,23)16-7-5-15(6-8-16)19(10-3-2-4-11-19)18-20-17(21-25-18)14-9-12-24-13-14/h5-8,14H,2-4,9-13H2,1H3
• InChIKey: YBDJBEWXCYFSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-methanesulfonylphenyl)cyclohexyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(4-methanesulfonylphenyl)cyclohexyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-{1-[4-(methylsulfonyl)phenyl]cyclohexyl}-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): 3.1231973
• LogD (pH = 7.4): 3.1231976
• Log P: 3.1231976
• 摩尔折射率: 110.0311 cm^3
• 极化性: 38.538788 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: 1.5
• LOG S: -3.23
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 4