2-[2-(4-methoxy-3,5-dimethylphenyl)phenyl]-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 600417
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: c1(nnc(o1)C)c1c(c2cc(c(c(c2)C)OC)C)cccc1
• Canonical SMILES: COc1c(C)cc(cc1C)c1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C18H18N2O2/c1-11-9-14(10-12(2)17(11)21-4)15-7-5-6-8-16(15)18-20-19-13(3)22-18/h5-10H,1-4H3
• InChIKey: XDSJEUXFHZEQJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6189172
• LogD (pH = 7.4): 3.6189175
• Log P: 3.6189175
• 摩尔折射率: 98.2077 cm^3
• 极化性: 34.507355 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.7
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3