2-(Tert-butylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione | 1272318-70-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 萘并呋喃类
• 英文名称: 2-(Tert-butylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione
• CAS: 1272318-70-3
• 化学式: C₂₂H₂₇NO₃
• 分子量: 353.461
• InChiKey: CSKABNYACWZXKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  26
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  59.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  庚醛 、 2-羟基-1,4-萘醌 、 异氰酸叔丁酯 在 ethylenediamine Tetraacetic Acid 作用下， 以 甲苯 为溶剂， 反应 0.5h， 以79%的产率得到2-(Tert-butylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione
  参考文献：
  名称：

  Electronic and Cytotoxic Properties of 2-Amino-naphtho[2,3-b]furan-4,9-diones

  摘要：

  The electronic properties of a new set of cytotoxic 2-amino-naphtho[2,3-b]furan-4,9-dione derivatives (1-8) are evaluated. The electron delocalization of these compounds is described by means of their redox potentials and solvatochromic properties. The large solvatochromism of their intramolecular electron transfer band is analyzed using the linear solvation energy relationship method. In addition, this method determined the importance of the molecular environment, quantifying the interactions that compounds (1-8) establish with their surrounding media, with the capacity of acting as hydrogen-bond acceptors (HBA) and hydrogen-bond donors (HBD) and the dipolarity/polarizability being the most significant ones. As a result, a relationship between the electronic and the cytotoxic properties of these compounds is proposed.

  DOI：

  10.1021/jo102233j