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

• ChemBase编号: 684385
• 分子式: C17H16N2O
• 平均质量: 264.32174
• 单一同位素质量: 264.12626314
• SMILES: n1c(oc(n1)C)c1cc(c2c(cccc2C)C)ccc1
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)c1c(C)cccc1C
• InChI: InChI=1S/C17H16N2O/c1-11-6-4-7-12(2)16(11)14-8-5-9-15(10-14)17-19-18-13(3)20-17/h4-10H,1-3H3
• InChIKey: UVEULVGBFIXGML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7765884
• LogD (pH = 7.4): 3.7765887
• Log P: 3.7765887
• 摩尔折射率: 91.7445 cm^3
• 极化性: 32.024113 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.9
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 2