4-[(3-Methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 4-[(3-Methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
• 化学式: C₂₀H₁₅NO₄
• 分子量: 333.343
• InChiKey: HDOHDJGQHLDQIJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  57.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-[(3-Methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one 、 叠氮苯 在 copper(l) iodide 作用下， 以 四氢呋喃 为溶剂， 反应 12.0h， 以86%的产率得到4-{3-methoxy-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)-methoxy]benzylidene}-2-phenyloxazol-5(4H)-one
  参考文献：
  名称：

  Synthesis and molecular docking studies of novel 2-phenyl-4-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methoxy]benzylidene}oxazol-5(4H)-one derivatives

  摘要：

  2-Phenyl-4-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methoxy]benzylidene}oxazol-5(4H)-one derivatives were synthesized by click chemistry reactions. Exploration of molecular interaction of the obtained compounds, performed through molecular docking studies with alpha-glucosidase, revealed the high docking scores (LibDock) in the range of 135.056-126.164 as compared to acarbose (136.345).

  DOI：

  10.1134/s1070363217050279
• 作为产物：
  描述：

  香草醛 在 sodium acetate 、 potassium carbonate 作用下， 以 乙酸酐 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 4-[(3-Methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
  参考文献：
  名称：

  Synthesis and molecular docking studies of novel 2-phenyl-4-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methoxy]benzylidene}oxazol-5(4H)-one derivatives

  摘要：

  2-Phenyl-4-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methoxy]benzylidene}oxazol-5(4H)-one derivatives were synthesized by click chemistry reactions. Exploration of molecular interaction of the obtained compounds, performed through molecular docking studies with alpha-glucosidase, revealed the high docking scores (LibDock) in the range of 135.056-126.164 as compared to acarbose (136.345).

  DOI：

  10.1134/s1070363217050279

文献信息

• D–A systems based on oxazolone–coumarin triazoles as solid-state emitters and inhibitors of human cervical cancer cells (HeLa)
  作者：Aranhikkal Shamsiya、Damodaran Bahulayan

  DOI：10.1039/d1nj04151g

  日期：——

  D–A systems with solid-state emission and anticancer properties have been synthesized in three steps via the MCR-Click protocol.

  通过MCR-Click协议，用三步合成了具有固态发射和抗癌性能的D-A系统。