| 1333520-13-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• CAS: 1333520-13-0
• 化学式: C₂₉H₃₂FN₃O₄
• 分子量: 505.589
• InChiKey: TWQJOGPSHGIRKA-AKRCKQFNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.21
• 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：
  0.31
• 拓扑面积：
  76.82
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  在 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 2-(4-((S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy)phenyl)-6-methoxy-3-methylquinazolin-4(3H)-one
  参考文献：
  名称：

  Synthesis and in vitro evaluation of derivatives of the β1-adrenergic receptor antagonist HX-CH 44

  摘要：

  Isopropyl- and fluoroisopropyl-amino derivatives of the beta(1)-adrenergic receptor antagonist 2-[4-[3-(tert-butyl-amino)-2-hydroxypropoxy]phenyl]-3-methyl-6-methoxy-4(3H)-quinazolinone ((+/-) HX-CH 44) were synthesized, including a concise and efficient preparation of the core, 2-(4-hydroxyphenyl)-6-methoxy-3-methylquinazolin-4(3H)-one. In vitro binding assays showed that the fluorinated analog was selective towards beta(1)-adrenergic receptors over beta(2)-adrenergic and 5-HT1A receptors. An X-ray crystallographic characterization of the fluorinated analog is also reported. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.106
• 作为产物：
  描述：

  2-(4-(benzyloxy)phenyl)-6-methoxy-3-methylquinazolin-4(3H)-one 在 palladium 10% on activated carbon 、 氢气 、 potassium carbonate 、 cesium fluoride 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 123.0h， 生成
  参考文献：
  名称：

  Synthesis and in vitro evaluation of derivatives of the β1-adrenergic receptor antagonist HX-CH 44

  摘要：

  Isopropyl- and fluoroisopropyl-amino derivatives of the beta(1)-adrenergic receptor antagonist 2-[4-[3-(tert-butyl-amino)-2-hydroxypropoxy]phenyl]-3-methyl-6-methoxy-4(3H)-quinazolinone ((+/-) HX-CH 44) were synthesized, including a concise and efficient preparation of the core, 2-(4-hydroxyphenyl)-6-methoxy-3-methylquinazolin-4(3H)-one. In vitro binding assays showed that the fluorinated analog was selective towards beta(1)-adrenergic receptors over beta(2)-adrenergic and 5-HT1A receptors. An X-ray crystallographic characterization of the fluorinated analog is also reported. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.106