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

• ChemBase编号: 352729
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: n1c(n[nH]c1CNC(=O)Cc1nonc1C)c1ccccc1
• Canonical SMILES: O=C(Cc1nonc1C)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C14H14N6O2/c1-9-11(20-22-19-9)7-13(21)15-8-12-16-14(18-17-12)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,21)(H,16,17,18)
• InChIKey: OAYPGDYEFOLFSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.051212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3079768
• LogD (pH = 7.4): 1.2243731
• Log P: 1.3091697
• 摩尔折射率: 90.8868 cm^3
• 极化性: 29.773664 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.9
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5