2-thiophen-2-yl-benzo[e][1,3]oxazin-4-one | 25303-94-0

• 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-thiophen-2-yl-benzo[e][1,3]oxazin-4-one
• 英文别名: 2-Thienyl-(2')-4H-1,3-benzoxazin-4-on；2-Thiophen-2-yl-1,3-benzoxazin-4-one
• CAS: 25303-94-0
• 化学式: C₁₂H₇NO₂S
• mdl: MFCD09294356
• 分子量: 229.259
• InChiKey: VASBWQVWTJKGLO-UHFFFAOYSA-N

物化性质

• 沸点：
  392.5±34.0 °C(Predicted)
• 密度：
  1.40±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  66.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-thiophen-2-yl-benzo[e][1,3]oxazin-4-one 在 一水合肼 作用下， 以 乙醇 为溶剂， 以83%的产率得到2-(5-Thiophen-2-yl-2H-[1,2,4]triazol-3-yl)-phenol
  参考文献：
  名称：

  Synthesis of Some 2-Aryl-1,2,4-triazolo[1,5-c][1,3]benzoxazin-5-ones as Tools To Define the Essential Pharmacophoric Descriptors of a Benzodiazepine Receptor Ligand

  摘要：

  The synthesis and benzodiazepine receptor (BZR) affinity of some 1,2,4-triazolo[1,5-c][1,3]benzoxazin-5-ones, 2-22, are reported. Compounds 2-22 are devoid of the proton donor group, which according to a BZR schematic model was one of the pharmacophoric descriptors for receptor-ligand interaction. The binding data show that 2-(2-fluorophenyl)-9-chloro-1,2,4-triazolo[1,5-c][1,3]benzoxazin-5-one (12) and some other compounds display nanomolar BZR affinity, indicating that the hydrogen donor group is not essential for the anchoring of 6,6,5-tricyclic systems to the BZR but only affects the potency of a ligand.

  DOI：

  10.1021/jm00012a020
• 作为产物：
  描述：

  水杨酰胺 在 吡啶 作用下， 反应 3.0h， 生成 2-thiophen-2-yl-benzo[e][1,3]oxazin-4-one
  参考文献：
  名称：

  Synthesis of Some 2-Aryl-1,2,4-triazolo[1,5-c][1,3]benzoxazin-5-ones as Tools To Define the Essential Pharmacophoric Descriptors of a Benzodiazepine Receptor Ligand

  摘要：

  The synthesis and benzodiazepine receptor (BZR) affinity of some 1,2,4-triazolo[1,5-c][1,3]benzoxazin-5-ones, 2-22, are reported. Compounds 2-22 are devoid of the proton donor group, which according to a BZR schematic model was one of the pharmacophoric descriptors for receptor-ligand interaction. The binding data show that 2-(2-fluorophenyl)-9-chloro-1,2,4-triazolo[1,5-c][1,3]benzoxazin-5-one (12) and some other compounds display nanomolar BZR affinity, indicating that the hydrogen donor group is not essential for the anchoring of 6,6,5-tricyclic systems to the BZR but only affects the potency of a ligand.

  DOI：

  10.1021/jm00012a020

文献信息

• EP1558260A4
  申请人：——

  公开号：EP1558260A4

  公开（公告）日：2006-10-25
• QUINAZOLINONE COMPOUNDS AS CALCILYTICS
  申请人：NPS PHARMACEUTICALS, INC.

  公开号：EP1558260A2

  公开（公告）日：2005-08-03
• USE OF FUSED HETEROCYCLIC COMPOUNDS AS SCCE INHIBITORS FOR THE TREATMENT OF SKIN CONDITIONS OR CANCER
  申请人：Arexis AB

  公开号：EP1631295A2

  公开（公告）日：2006-03-08
• Use of heterocyclic compounds as scce inhibitors
  申请人：Linschoten Marcel

  公开号：US20060258651A1

  公开（公告）日：2006-11-16

  The present invention relates to heterocyclic inhibitors of stratum corneum chymotryptic enzyme (SCCE). More particularly, the invention relates to the use of compounds with the formula (I) or (II) for treatment of certain diseases, in particular skin diseases such as pruirtus, as well as cancer such as ovarian cancer.
• US6180625B1
  申请人：——

  公开号：US6180625B1

  公开（公告）日：2001-01-30