2,6-二氯-alpha-(4-氯苯基)-4-(4,5-二氢-3,5-二氧代-1,2,4-三嗪-2(3H)-基)苯乙酰胺 | 112206-56-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2,6-二氯-alpha-(4-氯苯基)-4-(4,5-二氢-3,5-二氧代-1,2,4-三嗪-2(3H)-基)苯乙酰胺
• 英文名称: 2,6-dichloro-α-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3 H)-yl)benzeneacetamide
• 英文别名: 2,6-dichloro-alpha-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)benzeneacetamide；2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetamide
• CAS: 112206-56-1
• 化学式: C₁₇H₁₁Cl₃N₄O₃
• 分子量: 425.658
• InChiKey: ASCDSDXZLHMPQY-UHFFFAOYSA-N

物化性质

• 熔点：
  >278°C (dec.)
• 溶解度：
  溶于二甲基亚砜

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  27
• 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：
  105
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2,6-二氯-alpha-(4-氯苯基)-4-(4,5-二氢-3,5-二氧代-1,2,4-三嗪-2(3H)-基)苯乙酰胺 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 以28%的产率得到2-[3,5-二氯-4-[(4-氯苯基)甲基]苯基]-1,2,4-三嗪-3,5(2H,4H)-二酮
  参考文献：
  名称：

  Linear discriminant and multiple regression analyses of anticoccidial triazines

  摘要：

  Quantitative structure - activity relationships among some anticoccidial 2-(substituted-phenyl)-1,2,4-triazine-3,5-(2H,4H)-diones were studied by multiple regression analysis (MRA, the Hansch approach) and by linear discriminant analysis (LDA). With MRA the potencies of these compounds are correlated with their reverse-phase HPLC retention times and their H-1 NMR chemical shifts at the 6-position. While the coefficients of the variable terms are significant, the moderate R2 (0.56) of the correlating equation suggests that predictions made from this analysis are not likely to be accurate. LDA supports the idea that these descriptors are related to potency, but the discriminant function does not lead to good classification. However, when coupled with a graphic display of the results, LDA gives a more immediate sense of the synthetic direction to take when seeking highly potent analogues. It is apparent that other important but not yet identified factors also play a role in determining the potencies of these compounds.

  DOI：

  10.1021/jm00110a023
• 作为产物：
  描述：

  克拉珠利 、 氯仿 在 硫酸 作用下， 以 甲醇 、 异丙醚 、 水 为溶剂， 以1.1 parts (54%)的产率得到2-chloro-α-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3 H)-yl)-benzeneacetamide
  参考文献：
  名称：

  Anti-protozoal 5,6-dihydro-2-(substituted

  摘要：

  一种在患有原虫病的受试者中有效地破坏或预防原虫生长的新型5,6-二氢-2-(取代苯基)-1,2,4-三嗪-3,5(2H,4H)-二酮。

  公开号：

  US04767760A1

文献信息

• 5,6-Dihydro-2-(substituted phenyl)-1,2,4-triazine-3,5,(2H,4H)-diones and
  申请人：Janssen Pharmaceutica N. V. Frame-319

  公开号：US04912106A1

  公开（公告）日：1990-03-27

  Novel 5,6-dihydro-2-(substituted phenyl)-1,2,4-triazine-3,5(2H, 4H)-diones which are effective in destroying or preventing the growth of Protozoa in subjects suffering from such Protozoa.

  这是一种新颖的5,6-二氢-2-(取代苯基)-1,2,4-三嗪-3,5(2H,4H)-二酮化合物，对于患有原虫感染的人体内的原虫有破坏或预防生长的有效作用。
• 5,6-dihydro-2-(substituted phenyl)-1,2,4-triazine-3,5(2H,4H)-diones
  申请人：Janssen Pharmaceutica N.V.

  公开号：US04952570A1

  公开（公告）日：1990-08-28

  Novel 5,6-dihydro-2-(substituted phenyl)-1,2,4-triazine-3,5(2H,4H)-diones which are effective in destructing or preventing the growth of Protozoa in subjects suffering from such Protozoa.

  这句话的中文翻译为：新型5,6-二氢-2-(取代苯基)-1,2,4-三嗪-3,5(2H,4H)-二酮，可有效破坏或防止患有此类原生动物的受试者的生长。
• 5,6-Dihydro-2-(substituted phenyl)-1,2,4-triazine-3,5(2H,4H)-diones
  申请人：JANSSEN PHARMACEUTICA N.V.

  公开号：EP0232932B1

  公开（公告）日：1991-01-02
• US4767760A
  申请人：——

  公开号：US4767760A

  公开（公告）日：1988-08-30
• US4912106A
  申请人：——

  公开号：US4912106A

  公开（公告）日：1990-03-27