benzyl (3-((4-((4-(2-((2-(5-(benzyloxy)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)-2-hydroxyethyl)amino)-2-methylpropyl)phenyl)amino)-4-oxobutyl)amino)-3-oxopropyl)carbamate | 1215086-38-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: benzyl (3-((4-((4-(2-((2-(5-(benzyloxy)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)-2-hydroxyethyl)amino)-2-methylpropyl)phenyl)amino)-4-oxobutyl)amino)-3-oxopropyl)carbamate
• CAS: 1215086-38-6
• 化学式: C₄₂H₄₉N₅O₈
• 分子量: 751.88
• InChiKey: YWONIEGWIVJFBK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.39
• 重原子数：
  55.0
• 可旋转键数：
  19.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  176.35
• 氢给体数：
  6.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  benzyl (3-((4-((4-(2-((2-(5-(benzyloxy)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)-2-hydroxyethyl)amino)-2-methylpropyl)phenyl)amino)-4-oxobutyl)amino)-3-oxopropyl)carbamate 在 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 为溶剂， 20.0 ℃ 、344.75 kPa 条件下， 以65%的产率得到4-(3-aminopropanamido)-N-(4-(2-(2-hydroxy-2-(5-hydroxy-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethylamino)-2-methylpropyl)phenyl)butanamide
  参考文献：
  名称：

  Studies towards topical selective β2-adrenoceptor agonists with a long duration of action

  摘要：

  beta(2)-Adrenoceptor agonists with basic and acidic groups attached via an alkyl linker to the phenyl ethanolamine core were prepared and investigated in vitro and in vivo. The compounds exhibited a high potency in a functional cellular assay and a bronchoprotective effect in a guinea pig model which lasted over the complete study period of 5 h. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.06.104
• 作为产物：
  描述：

  4-amino-N-[4-[2-[[2-hydroxy-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide 、 N-CBZ-beta-丙氨酸 在 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 以38%的产率得到benzyl (3-((4-((4-(2-((2-(5-(benzyloxy)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)-2-hydroxyethyl)amino)-2-methylpropyl)phenyl)amino)-4-oxobutyl)amino)-3-oxopropyl)carbamate
  参考文献：
  名称：

  Studies towards topical selective β2-adrenoceptor agonists with a long duration of action

  摘要：

  beta(2)-Adrenoceptor agonists with basic and acidic groups attached via an alkyl linker to the phenyl ethanolamine core were prepared and investigated in vitro and in vivo. The compounds exhibited a high potency in a functional cellular assay and a bronchoprotective effect in a guinea pig model which lasted over the complete study period of 5 h. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.06.104