4-(4-butoxy-phenylamino)-4-(hydroxy-isopropyl-amino)-cyclobut-3-ene-1,2-dione | 1078063-43-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-(4-butoxy-phenylamino)-4-(hydroxy-isopropyl-amino)-cyclobut-3-ene-1,2-dione
• 英文别名: 3-(4-butoxy-phenylamino)-4-(hydroxy-isopropyl-amino)-cyclobut-3-ene-1,2-dione；3-(4-Butoxyphenylamino)-4-(hydroxy(isopropyl)amino)cyclobut-3-ene-1,2-dione；3-(4-butoxyanilino)-4-[hydroxy(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
• CAS: 1078063-43-0
• 化学式: C₁₇H₂₂N₂O₄
• 分子量: 318.373
• InChiKey: ITRNRXGBNQYRLT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  23
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  78.9
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-butoxy-4-(hydroxy-isopropyl-amino)-cyclobut-3-ene-1,2-dione 、 4-丁氧基苯胺 以 甲醇 为溶剂， 反应 5.0h， 生成 4-(4-butoxy-phenylamino)-4-(hydroxy-isopropyl-amino)-cyclobut-3-ene-1,2-dione
  参考文献：
  名称：

  Synthesis of a 200-member library of squaric acid N-hydroxylamide amides

  摘要：

  We report here the parallel synthesis of 200 compounds based on squaric acid template. These compounds are obtained via a one-step solution-phase procedure starting from three squaric acid N-hydroxylamide esters precursors. The set of diverse reagents qualified (amines, anilines, amino-alcohols and amino-esters) makes this strategy suitable for the search of biologically active compounds. The library was screened on the zinc metalloenzyme ADAMTS-5 and hits with IC50 in the range of 1-50 mu M were identified. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.025

文献信息

• Synthesis of a 200-member library of squaric acid N-hydroxylamide amides
  作者：Julie Charton、Benoît P. Déprez、Rébecca F. Déprez-Poulain

  DOI：10.1016/j.bmcl.2008.08.025

  日期：2008.9

  We report here the parallel synthesis of 200 compounds based on squaric acid template. These compounds are obtained via a one-step solution-phase procedure starting from three squaric acid N-hydroxylamide esters precursors. The set of diverse reagents qualified (amines, anilines, amino-alcohols and amino-esters) makes this strategy suitable for the search of biologically active compounds. The library was screened on the zinc metalloenzyme ADAMTS-5 and hits with IC50 in the range of 1-50 mu M were identified. (C) 2008 Elsevier Ltd. All rights reserved.