1-Mercaptomethyl-6-(2-chlorophenyl)-8-chloro-4H,6H-(1,2,4)triazolo[4,3-a][4,1]benzoxazepine

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-Mercaptomethyl-6-(2-chlorophenyl)-8-chloro-4H,6H-(1,2,4)triazolo[4,3-a][4,1]benzoxazepine
• 英文别名: [8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl]methanethiol
• 化学式: C₁₇H₁₃Cl₂N₃OS
• 分子量: 378.282
• InChiKey: YOJJCNGLNABBHO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  40.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-Mercaptomethyl-6-(2-chlorophenyl)-8-chloro-4H,6H-(1,2,4)triazolo[4,3-a][4,1]benzoxazepine 、 1H-异吲哚-1,3(2H)-二酮,2-[(苯基甲基)硫代]- 以 二氯甲烷 、 苯 为溶剂， 以47%的产率得到1-benzyldithiomethyl-6-(2-chlorophenyl)-8-chloro-4H,6H-(1,2,4)triazolo[4,3-a][4,1]benzoxazepine
  参考文献：
  名称：

  4,1-Benzoxazepines and compositions

  摘要：

  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）。

  公开号：

  US04374842A1

文献信息

• 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。
• Benzo-heterocyclic compounds
  申请人：OTSUKA PHARMACEUTICAL CO., LTD.

  公开号：EP0115334A1

  公开（公告）日：1984-08-08

  Benzo-heterocyclic compounds of the formula: wherein R1 is a lower alkyl group; R2 is a halogen atom or a group of the formula: (wherein R4 and R5 combine together with the nitrogen atom to which they bind to form a 5- or 6-membered saturated heterocyclic group which may optionally contain an oxygen atom or nitrogen atom within the ring as an additional hetero atom and may also optionally have a substituent selected from a lower alkyl or hydroxy group on the hetero ring): R3 is an amino or nitro group; X is a halogen atom; and n is an integer of 1 or 2, and a salt thereof, which have excellent antimicrobial activities and are useful as an antimicrobial agent, or as an intermediate for the preparation of an active compound.

  式中 R1 为低级烷基；R2 为卤素原子或式中的基团（其中 R4 和 R5 与它们结合的氮原子结合在一起形成 5 或 6 元饱和杂环基团，该杂环基团可以选择性地在环内含有一个氧原子或氮原子作为额外的杂原子，也可以选择性地在杂环上具有选自低级烷基或羟基的取代基）：R3 为氨基或硝基；X 为卤素原子；n 为 1 或 2 的整数，以及它们的盐，这些化合物具有优异的抗菌活性，可用作抗菌剂或制备活性化合物的中间体。
• 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
• 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）。