2-[3-(2,6-dimethoxyphenyl)phenyl]-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 338297
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: n1c(oc(n1)C)c1cc(c2c(OC)cccc2OC)ccc1
• Canonical SMILES: COc1cccc(c1c1cccc(c1)c1nnc(o1)C)OC
• InChI: InChI=1S/C17H16N2O3/c1-11-18-19-17(22-11)13-7-4-6-12(10-13)16-14(20-2)8-5-9-15(16)21-3/h4-10H,1-3H3
• InChIKey: OHHIUVJFZMIQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,6-dimethoxyphenyl)phenyl]-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-[3-(2,6-dimethoxyphenyl)phenyl]-5-methyl-1,3,4-oxadiazole
• 别名: 2-(2',6'-dimethoxybiphenyl-3-yl)-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4344032
• LogD (pH = 7.4): 2.4344034
• Log P: 2.4344034
• 摩尔折射率: 94.5885 cm^3
• 极化性: 33.471985 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: 1.59
• LOG S: -2.72
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4