ethyl 2-[4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-nitrophenoxy]acetate | 119162-27-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: ethyl 2-[4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-nitrophenoxy]acetate
• CAS: 119162-27-5
• 化学式: C₁₄H₁₃F₃N₄O₆
• 分子量: 390.276
• InChiKey: HDXIMRWCGVCNAF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.73
• 重原子数：
  27.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  118.49
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  ethyl 2-[4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-nitrophenoxy]acetate 在 铁粉 、 sodium hydride 、 溶剂黄146 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.5h， 生成
  参考文献：
  名称：

  Structural replacements for the benzoxazinone protox inhibitors

  摘要：

  Substituted benzoxazinones are a class of highly active inhibitors of protoporphyrinogen oxidase (protox) which are effective at controlling grass and broadleaf weeds at low rates, As part of the process of optimization of the herbicidal activity of the 6-heterocyclic benzoxazinones, a number of replacements were prepared for the oxazinone ring. Quantitative structure-activity relationships (QSAR) were developed for the benzoxazinone replacements using molecular properties, and these were compared to published QSAR for the acyclic 2,4,5-trisubstituted arylheterocyclic protox inhibitors. That the molecular properties of the acyclic and bicyclic protox inhibitors are similar suggest they may be interacting with the same binding site. (C) 1999 Society of Chemical Industry.

  DOI：

  10.1002/(sici)1096-9063(199903)55:3<281::aid-ps930>3.0.co;2-g
• 作为产物：
  描述：

  4-difluoromethyl-2-(2,4-difluoro-phenyl)-5-methyl-2,4-dihydro-[1,2,4]triazol-3-one 在 硫酸 、 硝酸 、 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 0.75h， 生成 ethyl 2-[4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-nitrophenoxy]acetate
  参考文献：
  名称：

  Structural replacements for the benzoxazinone protox inhibitors

  摘要：

  Substituted benzoxazinones are a class of highly active inhibitors of protoporphyrinogen oxidase (protox) which are effective at controlling grass and broadleaf weeds at low rates, As part of the process of optimization of the herbicidal activity of the 6-heterocyclic benzoxazinones, a number of replacements were prepared for the oxazinone ring. Quantitative structure-activity relationships (QSAR) were developed for the benzoxazinone replacements using molecular properties, and these were compared to published QSAR for the acyclic 2,4,5-trisubstituted arylheterocyclic protox inhibitors. That the molecular properties of the acyclic and bicyclic protox inhibitors are similar suggest they may be interacting with the same binding site. (C) 1999 Society of Chemical Industry.

  DOI：

  10.1002/(sici)1096-9063(199903)55:3<281::aid-ps930>3.0.co;2-g

文献信息

• CHANG, JUN H.;LYGA, JOHN W.
  作者：CHANG, JUN H.、LYGA, JOHN W.

  DOI：——

  日期：——