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

• ChemBase编号: 558577
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: n1c(oc(n1)C)c1ccc(c2cc(c(cc2)OC)C)cc1
• Canonical SMILES: COc1ccc(cc1C)c1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C17H16N2O2/c1-11-10-15(8-9-16(11)20-3)13-4-6-14(7-5-13)17-19-18-12(2)21-17/h4-10H,1-3H3
• InChIKey: ISVIFOYDMBISLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.37
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.105496
• LogD (pH = 7.4): 3.105496
• Log P: 3.105496
• 摩尔折射率: 93.1665 cm^3
• 极化性: 32.7356 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
• 质子受体: 3