2-tert-Butoxycarbonylamino-5-(2-hexyloxy-benzoylamino)-terephthalic acid diethyl ester | 657412-81-2

• 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: 2-tert-Butoxycarbonylamino-5-(2-hexyloxy-benzoylamino)-terephthalic acid diethyl ester
• 英文别名: Diethyl 2-[(2-hexoxybenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,4-dicarboxylate
• CAS: 657412-81-2
• 化学式: C₃₀H₄₀N₂O₈
• 分子量: 556.656
• InChiKey: YNUKGCJVOADNLY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  40
• 可旋转键数：
  17
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  129
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2-tert-Butoxycarbonylamino-5-(2-hexyloxy-benzoylamino)-terephthalic acid diethyl ester 在 三乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 氯仿 为溶剂， 反应 8.0h， 生成 Diethyl 2-[[4-[[2,5-bis(ethoxycarbonyl)-4-[(2-hexoxybenzoyl)amino]phenyl]carbamoyl]-2,5-dihexoxybenzoyl]amino]-5-[(2-hexoxybenzoyl)amino]benzene-1,4-dicarboxylate
  参考文献：
  名称：

  Hydrogen Bond-Induced Rigid Oligoanthranilamide Ribbons That Are Planar and Straight

  摘要：

  [GRAPHICS]A new series of oligoanthranilamides has been synthesized starting from suitably modified p-phenylenediamine and p-phthalic acid derivatives. Due to strong intramolecular three-center hydrogen bonds, the new oligomers self-assemble into highly stable straight and planar molecular ribbons, which have been characterized by X-ray crystallography and H-1 NMR, IR, and UV-vis spectroscopy.

  DOI：

  10.1021/ol036108b
• 作为产物：
  描述：

  二碳酸二叔丁酯 在 三乙胺 作用下， 以 四氢呋喃 、 氯仿 为溶剂， 反应 18.0h， 生成 2-tert-Butoxycarbonylamino-5-(2-hexyloxy-benzoylamino)-terephthalic acid diethyl ester
  参考文献：
  名称：

  Hydrogen Bond-Induced Rigid Oligoanthranilamide Ribbons That Are Planar and Straight

  摘要：

  [GRAPHICS]A new series of oligoanthranilamides has been synthesized starting from suitably modified p-phenylenediamine and p-phthalic acid derivatives. Due to strong intramolecular three-center hydrogen bonds, the new oligomers self-assemble into highly stable straight and planar molecular ribbons, which have been characterized by X-ray crystallography and H-1 NMR, IR, and UV-vis spectroscopy.

  DOI：

  10.1021/ol036108b