{2-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}methanol

• ChemBase编号: 532829
• 分子式: C16H14N2O2
• 平均质量: 266.29456
• 单一同位素质量: 266.1055277
• SMILES: c1(nnc(o1)C)c1c(c2c(CO)cccc2)cccc1
• Canonical SMILES: OCc1ccccc1c1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C16H14N2O2/c1-11-17-18-16(20-11)15-9-5-4-8-14(15)13-7-3-2-6-12(13)10-19/h2-9,19H,10H2,1H3
• InChIKey: WBLRRPBHXKPJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}methanol
• IUPAC传统名: {2-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}methanol
• 别名: [2'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.13002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.982396
• LogD (pH = 7.4): 1.9823961
• Log P: 1.9823961
• 摩尔折射率: 88.478 cm^3
• 极化性: 30.9123 Å^3
• 极化表面积: 59.15 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: 1
• Log P: 0.84
• LOG S: -1.86
• 极化表面积: 59.15 Å^2
• 可自由旋转的化学键: 3