3-(methanesulfonylmethyl)-5-{[(2-methylphenyl)sulfanyl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 357402
• 分子式: C12H14N2O3S2
• 平均质量: 298.38116
• 单一同位素质量: 298.04458432
• SMILES: n1c(noc1CSc1c(C)cccc1)CS(=O)(=O)C
• Canonical SMILES: Cc1ccccc1SCc1onc(n1)CS(=O)(=O)C
• InChI: InChI=1S/C12H14N2O3S2/c1-9-5-3-4-6-10(9)18-7-12-13-11(14-17-12)8-19(2,15)16/h3-6H,7-8H2,1-2H3
• InChIKey: CSFVPTPUNWHWHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylmethyl)-5-{[(2-methylphenyl)sulfanyl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(methanesulfonylmethyl)-5-{[(2-methylphenyl)sulfanyl]methyl}-1,2,4-oxadiazole
• 别名: 5-{[(2-methylphenyl)thio]methyl}-3-[(methylsulfonyl)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 15.300682
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9003444
• LogD (pH = 7.4): 1.9003444
• Log P: 1.9003444
• 摩尔折射率: 76.9107 cm^3
• 极化性: 29.588692 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -1.59
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5