3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 541751
• 分子式: C12H12N2O3S
• 平均质量: 264.30028
• 单一同位素质量: 264.05686325
• SMILES: n1c(noc1CSC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CSCc1onc(n1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H12N2O3S/c1-18-6-12-13-11(14-17-12)5-8-2-3-9-10(4-8)16-7-15-9/h2-4H,5-7H2,1H3
• InChIKey: KJYWVYPELPURDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-[(methylthio)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5585806
• LogD (pH = 7.4): 2.5585806
• Log P: 2.5585806
• 摩尔折射率: 68.7082 cm^3
• 极化性: 26.04963 Å^3
• 极化表面积: 57.38 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.5
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4