5-methyl-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

• ChemBase编号: 398487
• 分子式: C12H14N2O4
• 平均质量: 250.25056
• 单一同位素质量: 250.09535694
• SMILES: c1(nc(on1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)C
• InChI: InChI=1S/C12H14N2O4/c1-7-13-12(14-18-7)8-5-6-9(15-2)11(17-4)10(8)16-3/h5-6H,1-4H3
• InChIKey: QJSGOJVEISZSFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-methyl-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-methyl-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7687267
• LogD (pH = 7.4): 1.7687268
• Log P: 1.7687268
• 摩尔折射率: 75.9155 cm^3
• 极化性: 25.080359 Å^3
• 极化表面积: 66.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.65
• 极化表面积: 66.61 Å^2