2-[4-(3,4-dimethoxybenzylidene)-5-oxo-4,5-dihydrooxazol-2-yl]phenyl acetate | 16352-92-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: 2-[4-(3,4-dimethoxybenzylidene)-5-oxo-4,5-dihydrooxazol-2-yl]phenyl acetate
• 英文别名: 2-(2-Acetoxy-phenyl)-4-vertryliden-oxazolinon-(5)；2-(2-acetoxy-phenyl)-4-(3,4-dimethoxy-benzylidene)-4H-oxazol-5-one；2-[4-(3,4-Dimethoxybenzylidene)-5-oxo-4,5-di-hydrooxazol-2-yl]phenyl acetate；[2-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl] acetate
• CAS: 16352-92-4
• 化学式: C₂₀H₁₇NO₆
• 分子量: 367.358
• InChiKey: RDYCXJDUHOLHKO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  83.4
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-[4-(3,4-dimethoxybenzylidene)-5-oxo-4,5-dihydrooxazol-2-yl]phenyl acetate 、 苯胺 在 N,N-二甲基甲酰胺 、 三氯氧磷 作用下， 以68%的产率得到2-[4-(3,4-dimethoxybenzylidene)-5-oxo-1-phenyl-4,5-dihydro-1H-imidazol-2-yl]phenyl acetate
  参考文献：
  名称：

  Synthesis, Characterization, Molecular Docking, and Antimicrobial Activity of New Arylidene-Substituted Imidazoles

  摘要：

  The title compounds are synthesized by condensation of 2-[4-(arylidene)-5-oxo-4, 5-dihydrooxazol-2-yl]phenylacetate with aromatic amines in presence of the Vilsemeier Haack reagent. Structures of all compounds are elucidated from H-1 and C-13 NMR, IR, and mass spectra. The compounds are tested for their antibacterial activity. Molecular docking study is focused on the relative orientation and nature of bonding between imidazoles and bacterial protein.

  DOI：

  10.1134/s1070363219060161
• 作为产物：
  描述：

  水杨酰氯 在 sodium acetate 、 sodium hydroxide 作用下， 生成 2-[4-(3,4-dimethoxybenzylidene)-5-oxo-4,5-dihydrooxazol-2-yl]phenyl acetate
  参考文献：
  名称：

  Synthesis, Characterization, Molecular Docking, and Antimicrobial Activity of New Arylidene-Substituted Imidazoles

  摘要：

  The title compounds are synthesized by condensation of 2-[4-(arylidene)-5-oxo-4, 5-dihydrooxazol-2-yl]phenylacetate with aromatic amines in presence of the Vilsemeier Haack reagent. Structures of all compounds are elucidated from H-1 and C-13 NMR, IR, and mass spectra. The compounds are tested for their antibacterial activity. Molecular docking study is focused on the relative orientation and nature of bonding between imidazoles and bacterial protein.

  DOI：

  10.1134/s1070363219060161

文献信息

• Synthese einiger Oxazolin-5-one
  作者：S. K. Gandhi、C. S. Pande、R. K. Kaul

  DOI：10.1007/bf01167131

  日期：——