2-oxo-5-(2-trifluoromethylphenyl)-1,2,3,5-tetrahydro[4,1]-benzoxazepine | 81100-93-8

• 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: 2-oxo-5-(2-trifluoromethylphenyl)-1,2,3,5-tetrahydro[4,1]-benzoxazepine
• 英文别名: 2-Oxo-5-(trifluoromethylphenyl)-1,2,3,5-tetrahydro[4,1]-benzoxazepine；5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one
• CAS: 81100-93-8
• 化学式: C₁₆H₁₂F₃NO₂
• 分子量: 307.272
• InChiKey: FICUYBHGAJWYSS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-oxo-5-(2-trifluoromethylphenyl)-1,2,3,5-tetrahydro[4,1]-benzoxazepine 、 氯乙酰氯 在 苯 、 正己烷 作用下， 以 苯 为溶剂， 反应 0.5h， 以to give crystalline 2-(2-chloroacetyl)amino-2'-trifluoromethylbenzophenone (10.05 g), which的产率得到2-(2-chloroacetyl)amino-2'-trifluoromethylbenzophenone
  参考文献：
  名称：

  Triazolo-4,1-benzoxazepines having CNS activity

  摘要：

  以下化学式所示的4,1-苯并噁唑啉是新型中枢神经系统药物：##STR1## 其中R为氢或C.sub.1到C.sub.5烷基；X为氢，卤素或硝基；Y为苯基，2-卤苯基，4-卤苯基，2-三氟甲基苯基或吡啶基；而##STR2##是以下公式的基团：##STR3## （其中Q为氧，硫或肼酰基，但当Y为苯基或2-卤苯基且R为氢时，Q既不是氧也不是硫；R.sup.1为氢，卤素，C.sub.1到C.sub.5烷基，C.sub.1到C.sub.5硫代烷基，5或6成员杂环或C.sub.1到C.sub.5烷基，其被从卤素，羟基，硫巴，C.sub.1到C.sub.5烷氧基，C.sub.1到C.sub.5烷基酰氧基，C.sub.1到C.sub.5硫代烷氧基，C.sub.7到C.sub.9芳基硫代烷氧基，C.sub.2到C.sub.10二烷基氨基，C.sub.3到C.sub.15二烷基氨基烷氧基，C.sub.3到C.sub.15二烷基氨基烷硫基或5或6成员杂环所选的取代基所取代；R.sup.2为C.sub.1到C.sub.5烷基；R.sup.3为C.sub.1到C.sub.5烷基或C.sub.3到C.sub.10二烷基氨基烷基；但当R.sup.1为C.sub.1到C.sub.5烷基且R为氢时，Y既不是苯基也不是2-卤苯基。

  公开号：

  US04476133A1
• 作为产物：
  描述：

  2-chloro-N-[2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]phenyl]acetamide 生成 2-oxo-5-(2-trifluoromethylphenyl)-1,2,3,5-tetrahydro[4,1]-benzoxazepine
  参考文献：
  名称：

  HIRAI, KENTARO;MATSUTANI, SHIGERU;MAKINO, ITSUO;ISHIBA, TERUYUKI

  摘要：

  DOI：

文献信息

• 4,1-Benzoxazepines and compositions
  申请人：Shionogi & Co., Ltd.

  公开号：US04374842A1

  公开（公告）日：1983-02-22

  4,1-Benzoxazepines of the following formula are central nervous system drugs: ##STR1## wherein R is hydrogen or C.sub.1 to C.sub.5 alkyl; X is hydrogen, halogen, or nitro; Y is phenyl, 2-halophenyl, 4-halophenyl, 2-trifluoromethylphenyl, or pyridyl; and ##STR2## is a group of the formula: ##STR3## (wherein Q is oxygen, sulfur, or hydrazono, with a proviso that, when Y is phenyl or 2-halophenyl and R is hydrogen, Q is neither oxygen nor sulfur; R.sup.1 is hydrogen, halogen, C.sub.1 to C.sub.5 alkyl, C.sub.1 to C.sub.5 alkylthio, 5- or 6-membered heterocycle or C.sub.1 to C.sub.5 alkyl substituted by a substituent selected from the group consisting of halogen, hydroxy, mercapto, C.sub.1 to C.sub.5 alkoxy, C.sub.1 to C.sub.5 alkanoyloxy, C.sub.1 to C.sub.5 alkylthio, C.sub.7 to C.sub.9 aralkyldithio, C.sub.2 to C.sub.10 dialkylamino, C.sub.3 to C.sub.15 dialkylaminoalkoxy, C.sub.3 to C.sub.15 dialkylaminoalkylthio, and 5- or 6-membered heterocycle; R.sup.2 is C.sub.1 to C.sub.5 alkyl; and R.sup.3 is C.sub.1 to C.sub.5 alkyl or C.sub.3 to C.sub.10 dialkylaminoalkyl; with a proviso that when R.sup.1 is C.sub.1 to C.sub.5 alkyl and R is hydrogen, Y is neither phenyl nor 2-halophenyl).

  以下化学式中的4,1-苯并噁唑环是中枢神经系统药物：其中R为氢或C.sub.1至C.sub.5烷基；X为氢、卤素或硝基；Y为苯基、2-卤苯基、4-卤苯基、2-三氟甲基苯基或吡啶基；而##STR2##为下列化学式的基团：##STR3##（其中Q为氧、硫或肼酰基，但当Y为苯基或2-卤苯基且R为氢时，Q既非氧也非硫；R.sup.1为氢、卤素、C.sub.1至C.sub.5烷基、C.sub.1至C.sub.5烷硫基、5-或6-成员杂环或被来自卤素、羟基、巯基、C.sub.1至C.sub.5烷氧基、C.sub.1至C.sub.5烷酰氧基、C.sub.1至C.sub.5烷硫基、C.sub.7至C.sub.9芳基硫基、C.sub.2至C.sub.10二烷基胺基、C.sub.3至C.sub.15二烷基胺氧基、C.sub.3至C.sub.15二烷基胺基硫基以及5-或6-成员杂环所取代的C.sub.1至C.sub.5烷基的取代基中选取的取代基所取代；R.sup.2为C.sub.1至C.sub.5烷基；R.sup.3为C.sub.1至C.sub.5烷基或C.sub.3至C.sub.10二烷基胺基烷基；但当R.sup.1为C.sub.1至C.sub.5烷基且R为氢时，Y既非苯基也非2-卤苯基）。
• HIRAI, KENTARO;MATSUTANI, SHIGERU;MAKINO, ITSUO;ISHIBA, TERUYUKI
  作者：HIRAI, KENTARO、MATSUTANI, SHIGERU、MAKINO, ITSUO、ISHIBA, TERUYUKI

  DOI：——

  日期：——
• US4374842A
  申请人：——

  公开号：US4374842A

  公开（公告）日：1983-02-22
• US4476133A
  申请人：——

  公开号：US4476133A

  公开（公告）日：1984-10-09
• Triazolo-4,1-benzoxazepines having CNS activity
  申请人：Shionogi & Co., Ltd.

  公开号：US04476133A1

  公开（公告）日：1984-10-09

  4,1-Benzoxazepines of the following formula are novel central nervous system: ##STR1## wherein R is hydrogen or C.sub.1 to C.sub.5 alkyl; X is hydrogen, halogen, or nitro; Y is phenyl, 2-halophenyl, 4-halophenyl, 2-trifluoromethylphenyl, or pyridyl; and ##STR2## is a group of the formula: ##STR3## (wherein Q is oxygen, sulfur, or hydrazono, with a proviso that, when Y is phenyl or 2-halophenyl and R is hydrogen, Q is neither oxygen nor sulfur; R.sup.1 is hydrogen, halogen, C.sub.1 to C.sub.5 alkyl, C.sub.1 to C.sub.5 alkylthio, 5- or 6-membered heterocycle or C.sub.1 to C.sub.5 alkyl substituted by a substituent selected from the group consisting of halogen, hydroxy, mercapto, C.sub.1 to C.sub.5 alkoxy, C.sub.1 to C.sub.5 alkanoyloxy, C.sub.1 to C.sub.5 alkylthio, C.sub.7 to C.sub.9 aralkyldithio, C.sub.2 to C.sub.10 dialkylamino, C.sub.3 to C.sub.15 dialkylaminoalkoxy, C.sub.3 to C.sub.15 dialkylaminoalkylthio, and 5- or 6-membered heterocycle; R.sup.2 is C.sub.1 to C.sub.5 alkyl; and R.sup.3 is C.sub.1 to C.sub.5 alkyl or C.sub.3 to C.sub.10 dialkylaminoalkyl; with a proviso that when R.sup.1 is C.sub.1 to C.sub.5 alkyl and R is hydrogen, Y is neither phenyl nor 2-halophenyl)

  以下化学式所示的4,1-苯并噁唑啉是新型中枢神经系统药物：##STR1## 其中R为氢或C.sub.1到C.sub.5烷基；X为氢，卤素或硝基；Y为苯基，2-卤苯基，4-卤苯基，2-三氟甲基苯基或吡啶基；而##STR2##是以下公式的基团：##STR3## （其中Q为氧，硫或肼酰基，但当Y为苯基或2-卤苯基且R为氢时，Q既不是氧也不是硫；R.sup.1为氢，卤素，C.sub.1到C.sub.5烷基，C.sub.1到C.sub.5硫代烷基，5或6成员杂环或C.sub.1到C.sub.5烷基，其被从卤素，羟基，硫巴，C.sub.1到C.sub.5烷氧基，C.sub.1到C.sub.5烷基酰氧基，C.sub.1到C.sub.5硫代烷氧基，C.sub.7到C.sub.9芳基硫代烷氧基，C.sub.2到C.sub.10二烷基氨基，C.sub.3到C.sub.15二烷基氨基烷氧基，C.sub.3到C.sub.15二烷基氨基烷硫基或5或6成员杂环所选的取代基所取代；R.sup.2为C.sub.1到C.sub.5烷基；R.sup.3为C.sub.1到C.sub.5烷基或C.sub.3到C.sub.10二烷基氨基烷基；但当R.sup.1为C.sub.1到C.sub.5烷基且R为氢时，Y既不是苯基也不是2-卤苯基。