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

• ChemBase编号: 820913
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: n1c(oc(n1)C)c1cc(c2cc(NC(=O)C)ccc2)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1cccc(c1)c1nnc(o1)C
• InChI: InChI=1S/C17H15N3O2/c1-11(21)18-16-8-4-6-14(10-16)13-5-3-7-15(9-13)17-20-19-12(2)22-17/h3-10H,1-2H3,(H,18,21)
• InChIKey: BLCSLYQZQUYFJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.21506
• 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: 33.31478 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: 1.72
• LOG S: -2.81
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3