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

• ChemBase编号: 404509
• 分子式: C17H14N2O2
• 平均质量: 278.30526
• 单一同位素质量: 278.1055277
• SMILES: n1c(oc(n1)C)c1cc(c2cc(C(=O)C)ccc2)ccc1
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C17H14N2O2/c1-11(20)13-5-3-6-14(9-13)15-7-4-8-16(10-15)17-19-18-12(2)21-17/h3-10H,1-2H3
• InChIKey: YICZINLRAPTSRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.034355
• 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: 32.186012 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: 1.77
• LOG S: -2.74
• 极化表面积: 55.99 Å^2
• 可自由旋转的化学键: 3