5-[(4-Methoxyphenyl)amino]-2-phenyl-1,3-oxazole-4-carbonitrile | 457951-87-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-[(4-Methoxyphenyl)amino]-2-phenyl-1,3-oxazole-4-carbonitrile
• 英文别名: 5-(4-methoxyanilino)-2-phenyl-1,3-oxazole-4-carbonitrile
• CAS: 457951-87-0
• 化学式: C₁₇H₁₃N₃O₂
• 分子量: 291.309
• InChiKey: CBFDROYKBKLBOC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  71.1
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-[(4-Methoxyphenyl)amino]-2-phenyl-1,3-oxazole-4-carbonitrile 在 一水合肼 作用下， 以 乙二醇 为溶剂， 反应 3.0h， 以69%的产率得到N-{5-amino-3-[(4-methoxyphenyl)amino]-1H-pyrazol-4-yl}benzamide
  参考文献：
  名称：

  Transformation of substituted 5-amino-1,3-oxazole-4-carbonitriles into new 3,4,5-triaminopyrazole derivatives

  摘要：

  Reactions of accessible 5-alkylamino- and 5-arylamino-1,3-oxazole-4-carbonitriles with hydrazine hydrate on heating involved a complex transformation sequence resulting in the formation of 3,4,5-triaminopyrazole derivatives. The structure of the products was confirmed by their cyclocondensation with acetylacetone, leading to 2-alkyl(aryl)amino-3-acylamino-5,7-dimethylpyrazolo[1,5-a]pyrimidines which were identified by NMR spectroscopy using COSY, NOESY, HMQC, and HMBC techniques.

  DOI：

  10.1134/s1070363210010172
• 作为产物：
  描述：

  2-benzoylamino-3,3-dichloroacrylonitrile 、 甲氧苯胺 以 N,N-二甲基甲酰胺 为溶剂， 反应 120.0h， 以60%的产率得到5-[(4-Methoxyphenyl)amino]-2-phenyl-1,3-oxazole-4-carbonitrile
  参考文献：
  名称：

  Transformation of substituted 5-amino-1,3-oxazole-4-carbonitriles into new 3,4,5-triaminopyrazole derivatives

  摘要：

  Reactions of accessible 5-alkylamino- and 5-arylamino-1,3-oxazole-4-carbonitriles with hydrazine hydrate on heating involved a complex transformation sequence resulting in the formation of 3,4,5-triaminopyrazole derivatives. The structure of the products was confirmed by their cyclocondensation with acetylacetone, leading to 2-alkyl(aryl)amino-3-acylamino-5,7-dimethylpyrazolo[1,5-a]pyrimidines which were identified by NMR spectroscopy using COSY, NOESY, HMQC, and HMBC techniques.

  DOI：

  10.1134/s1070363210010172