methyl-N-{2-[1-(benzyl{2-[(2-hydroxyethyl)amino]-2-oxoethyl}amino)heptyl]-4,4-dimethyl-1,3-oxazol-5(4H)-ylidene}glycinate | 1000885-99-3

• 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: methyl-N-{2-[1-(benzyl{2-[(2-hydroxyethyl)amino]-2-oxoethyl}amino)heptyl]-4,4-dimethyl-1,3-oxazol-5(4H)-ylidene}glycinate
• 英文别名: Methyl 2-[[2-[1-[benzyl-[2-(2-hydroxyethylamino)-2-oxoethyl]amino]heptyl]-4,4-dimethyl-1,3-oxazol-5-ylidene]amino]acetate；methyl 2-[[2-[1-[benzyl-[2-(2-hydroxyethylamino)-2-oxoethyl]amino]heptyl]-4,4-dimethyl-1,3-oxazol-5-ylidene]amino]acetate
• CAS: 1000885-99-3
• 化学式: C₂₆H₄₀N₄O₅
• 分子量: 488.627
• InChiKey: ZRXWDDNKBMJQDK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  35
• 可旋转键数：
  16
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  113
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  庚醛 、 methyl 2-(2-isocyano-2-methylpropanamido)acetate 、 2-(benzylamino)-N-(2-hydroxyethyl)acetamide 在 ammonium chloride 作用下， 以 甲苯 为溶剂， 反应 0.25h， 以55%的产率得到methyl-N-{2-[1-(benzyl{2-[(2-hydroxyethyl)amino]-2-oxoethyl}amino)heptyl]-4,4-dimethyl-1,3-oxazol-5(4H)-ylidene}glycinate
  参考文献：
  名称：

  Ammonium Chloride Promoted Three-Component Synthesis of 5-Iminooxazoline and Its Subsequent Transformation to Macrocyclodepsipeptide

  摘要：

  A three-component reaction of an alpha,alpha-disubstituted alpha-isocyanoacetamide, an aldehyde and an amino alcohol afforded the 5-iminooxazoline, which, upon saponification, cyclized under acidic conditions to provide the macrocyclodepsipeptide in good overall yield.

  DOI：

  10.1021/ol7024372

文献信息

• Ammonium Chloride Promoted Three-Component Synthesis of 5-Iminooxazoline and Its Subsequent Transformation to Macrocyclodepsipeptide
  作者：Tracey Pirali、Gian Cesare Tron、Géraldine Masson、Jieping Zhu

  DOI：10.1021/ol7024372

  日期：2007.12.1

  A three-component reaction of an alpha,alpha-disubstituted alpha-isocyanoacetamide, an aldehyde and an amino alcohol afforded the 5-iminooxazoline, which, upon saponification, cyclized under acidic conditions to provide the macrocyclodepsipeptide in good overall yield.