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

• ChemBase编号: 656240
• 分子式: C17H14N2O2
• 平均质量: 278.30526
• 单一同位素质量: 278.1055277
• SMILES: c1(nnc(o1)C)c1c(c2ccc(C(=O)C)cc2)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C17H14N2O2/c1-11(20)13-7-9-14(10-8-13)15-5-3-4-6-16(15)17-19-18-12(2)21-17/h3-10H,1-2H3
• InChIKey: FCKLJEYCPKMYIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.042141
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3073933
• LogD (pH = 7.4): 2.3073933
• Log P: 2.3073933
• 摩尔折射率: 92.0649 cm^3
• 极化性: 32.192223 Å^3
• 极化表面积: 55.99 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: 1.56
• LOG S: -2.56
• 极化表面积: 55.99 Å^2
• 可自由旋转的化学键: 3