2.5-Dioxo-1-methyl-4-phenyl-2.3.4.5-tetrahydro-1H-1.4-benzodiazepin | 1032-21-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 2.5-Dioxo-1-methyl-4-phenyl-2.3.4.5-tetrahydro-1H-1.4-benzodiazepin
• 英文别名: 1-methyl-4-phenyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione；3H-1,4-benzodiazepine-2,5-dione, 1,2,4,5-tetrahydro-1-methyl-4-phenyl-；1-methyl-4-phenyl-3H-1,4-benzodiazepine-2,5-dione
• CAS: 1032-21-9
• 化学式: C₁₆H₁₄N₂O₂
• 分子量: 266.299
• InChiKey: NULVUNPOPBZGBZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  40.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1-甲基苯唑 、 溴乙酰溴 、 苯胺 在 phosphate buffer 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 二氯甲烷 为溶剂， 以11%的产率得到2.5-Dioxo-1-methyl-4-phenyl-2.3.4.5-tetrahydro-1H-1.4-benzodiazepin
  参考文献：
  名称：

  Identification of the benzodiazepines as a new class of antileishmanial agent

  摘要：

  The continual increase in drug resistance; the lack of new chemotherapeutic agents; the toxicity of existing agents and the increasing morbidity with HIV co-infection mean the search for new antileishmanial agents has never been more urgent. We have identified the benzodiazepines as a structural class for antileishmanial hit optimisation, and demonstrated that their in vitro activity is comparable with the clinically used drug, sodium stibogluconate, and that the compounds are not toxic to macrophages. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.11.004

表征谱图