3-Chloro-7-(4-difluoromethyl-3-methyl-5-oxo-4,5-dihydro-[1,2,4]triazol-1-yl)-6-fluoro-3,4-dihydro-1H-quinolin-2-one | 127350-85-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 3-Chloro-7-(4-difluoromethyl-3-methyl-5-oxo-4,5-dihydro-[1,2,4]triazol-1-yl)-6-fluoro-3,4-dihydro-1H-quinolin-2-one
• CAS: 127350-85-0
• 化学式: C₁₃H₁₀ClF₃N₄O₂
• 分子量: 346.696
• InChiKey: OOMUVCJCMRBFNZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.98
• 重原子数：
  23.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  68.92
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1-碘代丙烷 、 3-Chloro-7-(4-difluoromethyl-3-methyl-5-oxo-4,5-dihydro-[1,2,4]triazol-1-yl)-6-fluoro-3,4-dihydro-1H-quinolin-2-one 在 TEA 、 potassium carbonate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.5h， 生成 7-(4-Difluoromethyl-3-methyl-5-oxo-4,5-dihydro-[1,2,4]triazol-1-yl)-6-fluoro-1-propyl-1H-quinolin-2-one
  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：

  1-(4-amino-2-fluorophenyl)-4-difluoromethyl-4,5-dihydro-3-methyl-1,2,4-triazol-5(1H)-one 在 盐酸 、 硫酸 、 硝酸 、 铁粉 、 溶剂黄146 、 sodium nitrite 作用下， 以 水 、 丙酮 为溶剂， 反应 4.5h， 生成 3-Chloro-7-(4-difluoromethyl-3-methyl-5-oxo-4,5-dihydro-[1,2,4]triazol-1-yl)-6-fluoro-3,4-dihydro-1H-quinolin-2-one
  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