N-butyryl-O-methoxycarbonylpropranolol | 149874-35-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: N-butyryl-O-methoxycarbonylpropranolol
• 英文别名: [1-[Butanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] methyl carbonate
• CAS: 149874-35-1
• 化学式: C₂₂H₂₉NO₅
• 分子量: 387.476
• InChiKey: IYSLHSDZNGROFB-UHFFFAOYSA-N

物化性质

• 沸点：
  540.9±45.0 °C(predicted)
• 密度：
  1.126±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  28
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  65.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-butyryl-O-methoxycarbonylpropranolol 以 N,N-二甲基甲酰胺 为溶剂， 生成 盐酸普萘洛尔
  参考文献：
  名称：

  Biocatalytic resolution of DL-propranolol. A successful example of computer-aided substrate design

  摘要：

  An approach entailing computer-aided substrate design was taken to develop biocatalytic resolution of racemic propranolol. This strategy provided useful insight into potential steric factors within the substrate, which might be crucial to the catalytic turnover and enantiomeric selection.

  DOI：

  10.1016/s0040-4020(01)90157-7
• 作为产物：
  描述：

  普萘洛尔 在 4-二甲氨基吡啶 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 12.5h， 生成 N-butyryl-O-methoxycarbonylpropranolol
  参考文献：
  名称：

  Biocatalytic resolution of DL-propranolol. A successful example of computer-aided substrate design

  摘要：

  An approach entailing computer-aided substrate design was taken to develop biocatalytic resolution of racemic propranolol. This strategy provided useful insight into potential steric factors within the substrate, which might be crucial to the catalytic turnover and enantiomeric selection.

  DOI：

  10.1016/s0040-4020(01)90157-7

文献信息

• Biocatalytic resolution of DL-propranolol. A successful example of computer-aided substrate design
  作者：Ching-Shih Chen、Da-Ming Gou、Woan-Ru Shieh、Yeuk-Chuen Liu

  DOI：10.1016/s0040-4020(01)90157-7

  日期：1993.4

  An approach entailing computer-aided substrate design was taken to develop biocatalytic resolution of racemic propranolol. This strategy provided useful insight into potential steric factors within the substrate, which might be crucial to the catalytic turnover and enantiomeric selection.