2-methyl-5-{2-[(E)-2-phenylethenyl]phenyl}-1,3,4-oxadiazole

• ChemBase编号: 703953
• 分子式: C17H14N2O
• 平均质量: 262.30586
• 单一同位素质量: 262.11061308
• SMILES: c1(nnc(o1)C)c1c(/C=C/c2ccccc2)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1/C=C/c1ccccc1
• InChI: InChI=1S/C17H14N2O/c1-13-18-19-17(20-13)16-10-6-5-9-15(16)12-11-14-7-3-2-4-8-14/h2-12H,1H3/b12-11+
• InChIKey: JFZOFFYLPXARDY-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-[(E)-2-phenylethenyl]phenyl}-1,3,4-oxadiazole
• IUPAC传统名: 2-methyl-5-{2-[(E)-2-phenylethenyl]phenyl}-1,3,4-oxadiazole
• 别名: 2-methyl-5-{2-[(E)-2-phenylvinyl]phenyl}-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): 3.4423614
• LogD (pH = 7.4): 3.4423616
• Log P: 3.4423616
• 摩尔折射率: 91.9807 cm^3
• 极化性: 30.698877 Å^3
• 极化表面积: 38.92 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.83
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 3