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

• ChemBase编号: 531384
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: c1(nc(on1)c1cc(NC(=O)C)ccc1)c1ncn(c1)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1onc(n1)c1ncn(c1)C
• InChI: InChI=1S/C14H13N5O2/c1-9(20)16-11-5-3-4-10(6-11)14-17-13(18-21-14)12-7-19(2)8-15-12/h3-8H,1-2H3,(H,16,20)
• InChIKey: AQAMSTJKGYIQKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9116944
• LogD (pH = 7.4): 1.966589
• Log P: 1.9673419
• 摩尔折射率: 99.5293 cm^3
• 极化性: 29.475637 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.16
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 3