5-Phenyl-3,5-dihydro-4,1-benzoxazepin-2(1H)-on | 3864-77-5

• 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: 5-Phenyl-3,5-dihydro-4,1-benzoxazepin-2(1H)-on
• 英文别名: 5-phenyl-1,5-dihydro-benzo[e][1,4]oxazepin-2-one；2-Oxo-5-phenyl-1,2,3,5-tetrahydro[4,1]benzoxazepine；5-phenyl-1,5-dihydro-4,1-benzoxazepin-2-one
• CAS: 3864-77-5
• 化学式: C₁₅H₁₃NO₂
• 分子量: 239.274
• InChiKey: WAFRHLZJKULCJU-UHFFFAOYSA-N

物化性质

• 熔点：
  195.5 °C
• 沸点：
  425.6±45.0 °C(Predicted)
• 密度：
  1.185±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2-Oxo-3-methyl-5-(2-chlorophenyl)-7-chloro-1,2,3,5-tetrahydro[4,1]benzoxazepine 、 碳酸氢钠 、 tetraphosphorus decasulfide 、 水 在 乙酸乙酯 、 Brine 、 钠 、 silica gel methylene chloride 、 正己烷 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以to give crystalline Compound 5 (3.1 g), which的产率得到5-Phenyl-3,5-dihydro-4,1-benzoxazepin-2(1H)-on
  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

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).

  以下公式的4,1-苯并噁唑环化合物是中枢神经系统药物： ##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；以及##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烷基硫醚，5-或6-成员杂环或C.sub.1到C.sub.5烷基被从卤素，羟基，巯基，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烷基硫醚，C.sub.7到C.sub.9芳基硫代基，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，和5-或6-成员杂环的取代基中选择；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。
• N-substituted-5-phenyl-4,1-benzoxazepin-2(3H)-ones having therapeutic utility
  申请人：THE UPJOHN COMPANY

  公开号：EP0142361A2

  公开（公告）日：1985-05-22

  Compounds of the formula wherein R, is cyclopropylmethyl, 2-phenylethyl, aminoalkyl, cycloaminoalkyl, optionally ring-substituted phenoxyalkyl, optionally ring-substituted phenylthioalkyl, optionally ring-substituted phenylsulphinylalkyl, optionally ring-substituted phenylsulphonylalkyl, cycloalkoxyalkyl, optionally ring-substituted phenylalkyl, hydroxyalkyl, alkoxyalkyl or phthali- midoalkyl; R2 is H, alkyl or phenyl; and Y, is H, CI, Br, F, MO2 or CF3, can have utility as inhibitors of phospholipase A2 and thus as inhibitors of arachidonic acid cascade biosynthesis.

  式中的化合物 其中 R，是环丙基甲基、2-苯基乙基、氨基烷基、环氨基烷基、任选环取代的苯氧基烷基、任选环取代的苯硫基烷基、任选环取代的苯基亚磺酰基烷基、任选环取代的苯基磺酰基烷基、环烷氧基烷基、任选环取代的苯基烷基、羟基烷基、烷氧基烷基或邻苯二甲酸中烷基；R2 是 H、烷基或苯基；以及 Y 是 H、CI、Br、F、MO2 或 CF3，可用作磷脂酶 A2 的抑制剂，从而用作花生四烯酸级联生物合成的抑制剂。
• Modulation of squalene synthase expression
  申请人：Isis Pharmaceuticals Inc.

  公开号：US20040102405A1

  公开（公告）日：2004-05-27

  Compounds, compositions and methods are provided for modulating the expression of squalene synthase. The compositions comprise oligonucleotides, targeted to nucleic acid encoding squalene synthase. Methods of using these compounds for modulation of squalene synthase expression and for diagnosis and treatment of disease associated with expression of squalene synthase are provided.

  提供了调节角鲨烯合成酶表达的化合物、组合物和方法。这些组合物包括寡核苷酸，以编码角鲨烯合成酶的核酸为靶标。提供了使用这些化合物调节角鲨烯合成酶表达以及诊断和治疗与角鲨烯合成酶表达相关疾病的方法。
• SCREENING METHODS FOR SPINAL MUSCULAR ATROPHY
  申请人：Indiana University Research and Technology Corporation

  公开号：US20140193906A1

  公开（公告）日：2014-07-10

  Disclosed herein are compositions and methods for treatment of spinal muscular atrophy (SMA). In certain embodiments, compounds are provided that increase full-length survival of motor neuron (SMN) protein production by an SMN2 gene.
• COMPOUNDS FOR USE IN SCREENING METHODS FOR SPINAL MUSCULAR ATROPHY
  申请人：Indiana University Research and Technology Corporation

  公开号：US20160052935A1

  公开（公告）日：2016-02-25

  Disclosed herein are compositions and methods for treatment of spinal muscular atrophy (SMA). In certain embodiments, compounds are provided that increase full-length survival of motor neuron (SMN) protein production by an SMN2 gene.