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

• ChemBase编号: 635170
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: c1(nnc(o1)C)c1c(c2ccc(NC(=O)C)cc2)cccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C17H15N3O2/c1-11(21)18-14-9-7-13(8-10-14)15-5-3-4-6-16(15)17-20-19-12(2)22-17/h3-10H,1-2H3,(H,18,21)
• InChIKey: WADIOCBTVBJWSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.240023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9874561
• LogD (pH = 7.4): 1.9874562
• Log P: 1.9874562
• 摩尔折射率: 96.5251 cm^3
• 极化性: 33.31887 Å^3
• 极化表面积: 68.02 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: 1.19
• LOG S: -2.36
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3