tert-butyl 4-(4-((2-fluorophenyl)sulfonyl)-6-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)piperazine-1-carboxylate | 945216-89-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: tert-butyl 4-(4-((2-fluorophenyl)sulfonyl)-6-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)piperazine-1-carboxylate
• CAS: 945216-89-7
• 化学式: C₂₄H₃₀FN₃O₅S
• 分子量: 491.584
• InChiKey: LFMCAOSNZDMTTQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.78
• 重原子数：
  34.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  79.39
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-(4-((2-fluorophenyl)sulfonyl)-6-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)piperazine-1-carboxylate 在 盐酸 作用下， 以 乙醇 为溶剂， 以90%的产率得到4-(2-Fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
  参考文献：
  名称：

  3,4-Dihydro-2H-benzo[1,4]oxazine derivatives as 5-HT6 receptor antagonists

  摘要：

  A series of novel 3,4-dihydro-2H-benzo[1,4]oxazine derivatives has been designed and synthesized as 5-HT6 receptor antagonists. Many of the compounds displayed subnanomolar affinities for the 5-HT6 receptor and good brain penetration in rats. The relationship of structure and lipophilicity to hERG inhibition of this series of compounds is discussed. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.093
• 作为产物：
  描述：

  8-溴-6-甲基-3,4-二氢-2H-1,4-苯并恶嗪 在 tris(dibenzylideneacetone)dipalladium (0) 吡啶 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 sodium t-butanolate 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 生成 tert-butyl 4-(4-((2-fluorophenyl)sulfonyl)-6-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)piperazine-1-carboxylate
  参考文献：
  名称：

  3,4-Dihydro-2H-benzo[1,4]oxazine derivatives as 5-HT6 receptor antagonists

  摘要：

  A series of novel 3,4-dihydro-2H-benzo[1,4]oxazine derivatives has been designed and synthesized as 5-HT6 receptor antagonists. Many of the compounds displayed subnanomolar affinities for the 5-HT6 receptor and good brain penetration in rats. The relationship of structure and lipophilicity to hERG inhibition of this series of compounds is discussed. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.093