3-(2,4-dimethoxyphenyl)-5-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 788024
• 分子式: C12H14N2O3S
• 平均质量: 266.31616
• 单一同位素质量: 266.07251332
• SMILES: c1(nc(on1)CSC)c1c(cc(cc1)OC)OC
• Canonical SMILES: CSCc1onc(n1)c1ccc(cc1OC)OC
• InChI: InChI=1S/C12H14N2O3S/c1-15-8-4-5-9(10(6-8)16-2)12-13-11(7-18-3)17-14-12/h4-6H,7H2,1-3H3
• InChIKey: QAQKPVMSUWGYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxyphenyl)-5-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2,4-dimethoxyphenyl)-5-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 3-(2,4-dimethoxyphenyl)-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): 2.5165358
• LogD (pH = 7.4): 2.5165358
• Log P: 2.5165358
• 摩尔折射率: 81.9325 cm^3
• 极化性: 27.512817 Å^3
• 极化表面积: 57.38 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: 1.84
• LOG S: -2.71
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5