6-bromo-5-(4-chlorophenyl)-3H-indano[5,6-d]oxazol-2,7-dione | 483287-98-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 6-bromo-5-(4-chlorophenyl)-3H-indano[5,6-d]oxazol-2,7-dione
• 英文别名: 6-bromo-5-(4-chlorophenyl)-5,6-dihydro-3H-cyclopenta[f][1,3]benzoxazole-2,7-dione
• CAS: 483287-98-5
• 化学式: C₁₆H₉BrClNO₃
• 分子量: 378.609
• InChiKey: IFXPKXLZMYTOFB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  55.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  6-bromo-5-(4-chlorophenyl)-3H-indano[5,6-d]oxazol-2,7-dione 在 吡啶 、 三乙胺 作用下， 以 丙酮 为溶剂， 反应 24.0h， 生成 5-(4-Chloro-phenyl)-3-methanesulfonyl-3H-indeno[5,6-d]oxazole-2,7-dione
  参考文献：
  名称：

  Investigations of new lead structures for the design of novel cyclooxygenase-2 inhibitors

  摘要：

  On the basis of molecular modelling studies, five new compounds were synthesised and studied in an attempt to design new lead structures as selective COX-2 inhibitors. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.

  DOI：

  10.1016/s0223-5234(02)01373-9
• 作为产物：
  描述：

  5-(4-chlorophenyl)-3H-indano[5,6-d]oxazol-2,7-dione 在 溴 作用下， 以 氯仿 、 溶剂黄146 为溶剂， 反应 12.0h， 以43%的产率得到6-bromo-5-(4-chlorophenyl)-3H-indano[5,6-d]oxazol-2,7-dione
  参考文献：
  名称：

  Investigations of new lead structures for the design of novel cyclooxygenase-2 inhibitors

  摘要：

  On the basis of molecular modelling studies, five new compounds were synthesised and studied in an attempt to design new lead structures as selective COX-2 inhibitors. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.

  DOI：

  10.1016/s0223-5234(02)01373-9

文献信息

• Investigations of new lead structures for the design of novel cyclooxygenase-2 inhibitors
  作者：Chang Ha Park、Xavier Siomboing、Saı̈d Yous、Bernard Gressier、Michel Luyckx、Philippe Chavatte

  DOI：10.1016/s0223-5234(02)01373-9

  日期：2002.6

  On the basis of molecular modelling studies, five new compounds were synthesised and studied in an attempt to design new lead structures as selective COX-2 inhibitors. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.