3-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 665655
• 分子式: C14H14N2O3S
• 平均质量: 290.33756
• 单一同位素质量: 290.07251332
• SMILES: S1(=O)(=O)C=CC(C1)Cc1nc(no1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H14N2O3S/c1-10-3-2-4-12(7-10)14-15-13(19-16-14)8-11-5-6-20(17,18)9-11/h2-7,11H,8-9H2,1H3
• InChIKey: CCKXPNCVLNRYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 13.510346
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1311514
• LogD (pH = 7.4): 2.1311512
• Log P: 2.1311514
• 摩尔折射率: 87.5899 cm^3
• 极化性: 29.90462 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: 0.59
• LOG S: -1.82
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 3