5-(1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one | 1386393-57-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 5-(1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one
• CAS: 1386393-57-2
• 化学式: C₂₄H₂₁N₃O₃
• 分子量: 399.449
• InChiKey: LNHREUYMOPJAEJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  67.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 0.25h， 生成 5-(1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one
  参考文献：
  名称：

  General One-pot, Two-Step Protocol Accessing a Range of Novel Polycyclic Heterocycles with High Skeletal Diversity

  摘要：

  An Ugi one-pot three-component four-center reaction was coupled with a subsequent acid mediated cyclodehydration step to furnish a multitude of unique scaffolds having in common an embedded or attached benzimidazole and often a ring system formed through lactamization. Using combinations of tethered Ugi inputs typically via tethered acid-ketone inputs and supporting reagents containing masked internal nucleophiles, such scaffolds were produced in good to excellent yields in an operationally friendly manner.

  DOI：

  10.1021/co300046r

文献信息

• General One-pot, Two-Step Protocol Accessing a Range of Novel Polycyclic Heterocycles with High Skeletal Diversity
  作者：Zhigang Xu、Muhammad Ayaz、Alexandra A. Cappelli、Christopher Hulme

  DOI：10.1021/co300046r

  日期：2012.8.13

  An Ugi one-pot three-component four-center reaction was coupled with a subsequent acid mediated cyclodehydration step to furnish a multitude of unique scaffolds having in common an embedded or attached benzimidazole and often a ring system formed through lactamization. Using combinations of tethered Ugi inputs typically via tethered acid-ketone inputs and supporting reagents containing masked internal nucleophiles, such scaffolds were produced in good to excellent yields in an operationally friendly manner.