N-{2-(4-tert-butoxybenzyl)-4-[2-(4-methoxyphenyl)-ethyl]-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}-acetamide | 1168016-23-6

• 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: N-{2-(4-tert-butoxybenzyl)-4-[2-(4-methoxyphenyl)-ethyl]-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}-acetamide
• CAS: 1168016-23-6
• 化学式: C₃₁H₃₇N₃O₄
• 分子量: 515.652
• InChiKey: QFULXRXDUIKSHB-LJAQVGFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.44
• 重原子数：
  38.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  79.9
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  7-amino-2-(4-tert-butoxybenzyl)-4-[2-(4-methoxyphenyl)-ethyl]-1,2,4,5-tetrahydro-3H-1,4-benzodiazepin-3-one 、 乙酸酐 以 二氯甲烷 为溶剂， 反应 2.0h， 以24.27 mg的产率得到N-{2-(4-tert-butoxybenzyl)-4-[2-(4-methoxyphenyl)-ethyl]-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}-acetamide
  参考文献：
  名称：

  Synthesis and modifications of a small library of 1,4-benzodiazepin-3-ones toward potential inhibitors of the collagen—von Willebrand Factor interaction

  摘要：

  A library of 1,4-benzodiazepin-3-one-based turn mimetics were synthesized and tested for their antithrombotic abilities. These mimetics are designed to incorporate amino acid side chains of the previously reported paratope of the inhibitory anti-von Willebrand Factor antibody 82D6A3. Modifications were performed oil the scaffolds by alkylation of the N-1-position and acylation of the reduced nitro group. Hereby the number of functional groups incorporated oil the core was expanded. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.03.095