3-(methanesulfonylmethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 843385
• 分子式: C12H14N2O3S2
• 平均质量: 298.38116
• 单一同位素质量: 298.04458432
• SMILES: c1(c2nc(no2)CS(=O)(=O)C)c2c(sc1)CCCC2
• Canonical SMILES: CS(=O)(=O)Cc1noc(n1)c1csc2c1CCCC2
• InChI: InChI=1S/C12H14N2O3S2/c1-19(15,16)7-11-13-12(17-14-11)9-6-18-10-5-3-2-4-8(9)10/h6H,2-5,7H2,1H3
• InChIKey: JPOHMQLTZOFEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylmethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(methanesulfonylmethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole
• 别名: 3-[(methylsulfonyl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothien-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 15.360583
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5270112
• LogD (pH = 7.4): 2.5270112
• Log P: 2.5270112
• 摩尔折射率: 84.6511 cm^3
• 极化性: 28.80949 Å^3
• 极化表面积: 73.06 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: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.21
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 3