6-[2-(3-Methyl-4-nitro-phenoxy)-ethyl]-2,3-dihydro-pyrido[3,2-b][1,4]oxazine-4-carboxylic acid tert-butyl ester | 855313-34-7

• 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: 6-[2-(3-Methyl-4-nitro-phenoxy)-ethyl]-2,3-dihydro-pyrido[3,2-b][1,4]oxazine-4-carboxylic acid tert-butyl ester
• CAS: 855313-34-7
• 化学式: C₂₁H₂₅N₃O₆
• 分子量: 415.446
• InChiKey: ZOFMMFXPGRQGKQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.05
• 重原子数：
  30.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  104.03
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  6-[2-(3-Methyl-4-nitro-phenoxy)-ethyl]-2,3-dihydro-pyrido[3,2-b][1,4]oxazine-4-carboxylic acid tert-butyl ester 在 palladium on activated charcoal 四氢吡咯 、 氢气 、 cesium fluoride 作用下， 以 甲醇 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 20.0h， 生成 6-{2-[1-(1-Benzo[1,3]dioxol-5-yl-2-ethoxycarbonyl-ethyl)-1H-indol-5-yloxy]-ethyl}-2,3-dihydro-pyrido[3,2-b][1,4]oxazine-4-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Non-peptidic αvβ3 antagonists containing indol-1-yl propionic acids

  摘要：

  We describe the synthesis and structure/activity relationship of RGD mimetics that are potent inhibitors of the integrin alpha(v)beta(3)- Indol-1-yl propionic acids containing a variety of basic moieties at the 5-position, as well as substitutions alpha and beta to the carboxy terminus were synthesized and evaluated. Novel compounds with improved potency have been identified. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.01.028
• 作为产物：
  描述：

  2,3-dihydro-6-methyl-4H-pyrido[3,2-b]-1,4-oxazine-4-carboxylic acid, 1,1-dimethylethyl ester 在 锂硼氢 、 偶氮二甲酸二异丙酯 、 三苯基膦 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 生成 6-[2-(3-Methyl-4-nitro-phenoxy)-ethyl]-2,3-dihydro-pyrido[3,2-b][1,4]oxazine-4-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Non-peptidic αvβ3 antagonists containing indol-1-yl propionic acids

  摘要：

  We describe the synthesis and structure/activity relationship of RGD mimetics that are potent inhibitors of the integrin alpha(v)beta(3)- Indol-1-yl propionic acids containing a variety of basic moieties at the 5-position, as well as substitutions alpha and beta to the carboxy terminus were synthesized and evaluated. Novel compounds with improved potency have been identified. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.01.028