N-(4-Benzo[1,3]dioxol-5-yl-benzyl)-N-[(methoxy-methyl-carbamoyl)-methyl]-4-pentyl-benzamide | 918799-88-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: N-(4-Benzo[1,3]dioxol-5-yl-benzyl)-N-[(methoxy-methyl-carbamoyl)-methyl]-4-pentyl-benzamide
• CAS: 918799-88-9
• 化学式: C₃₀H₃₄N₂O₅
• 分子量: 502.61
• InChiKey: IIIZBGKJHKPRAH-UHFFFAOYSA-N

物化性质

• 沸点：
  658.7±65.0 °C(Predicted)
• 密度：
  1.184±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.48
• 重原子数：
  37.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  68.31
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  N-(4-Benzo[1,3]dioxol-5-yl-benzyl)-N-[(methoxy-methyl-carbamoyl)-methyl]-4-pentyl-benzamide 在 二异丁基氢化铝 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 反应 6.0h， 生成 N-(4-Benzo[1,3]dioxol-5-yl-benzyl)-N-((E)-2-diisopropylamino-vinyl)-4-pentyl-benzamide
  参考文献：
  名称：

  Inhibitors of Plasmepsin II—potential antimalarial agents

  摘要：

  In order to overcome the problem of drug resistance in malaria, it appears wise to concentrate drug discovery efforts toward new structural classes and new mechanisms of action. We report our results, targeting Plasmepsin II, a Plasmodium faleiparum aspartic protease active in hemoglobin degradation, a parasite specific catabolic pathway. The results show that the new structural class is not only inhibiting PMII in vitro but is also active in a P. falciparum infected human red blood cell assay. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.09.027
• 作为产物：
  描述：

  4-(1,3-benzodioxol-5-yl)benzaldehyde 在 sodium tetrahydroborate 、 三甲基铝 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 5.0h， 生成 N-(4-Benzo[1,3]dioxol-5-yl-benzyl)-N-[(methoxy-methyl-carbamoyl)-methyl]-4-pentyl-benzamide
  参考文献：
  名称：

  Inhibitors of Plasmepsin II—potential antimalarial agents

  摘要：

  In order to overcome the problem of drug resistance in malaria, it appears wise to concentrate drug discovery efforts toward new structural classes and new mechanisms of action. We report our results, targeting Plasmepsin II, a Plasmodium faleiparum aspartic protease active in hemoglobin degradation, a parasite specific catabolic pathway. The results show that the new structural class is not only inhibiting PMII in vitro but is also active in a P. falciparum infected human red blood cell assay. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.09.027