2-(4-methylphenoxy)-N-(2-{[(4-methylphenoxy)acetyl]amino}ethyl)acetamide

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-(4-methylphenoxy)-N-(2-{[(4-methylphenoxy)acetyl]amino}ethyl)acetamide
• 英文别名: 2-(4-methylphenoxy)-N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]acetamide
• 化学式: C₂₀H₂₄N₂O₄
• 分子量: 356.422
• InChiKey: OCZQXADUWPTNGC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  26
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  76.7
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  六乙基亚磷酸胺 、 2-(4-methylphenoxy)-N-(2-{[(4-methylphenoxy)acetyl]amino}ethyl)acetamide 在 selenium 作用下， 以 苯 为溶剂， 反应 7.5h， 以37.6%的产率得到
  参考文献：
  名称：

  摘要：

  For the first time the isomerization of 1,3,2-diazaphospholidine-2-selenide derivatives in refluxing benzene in the presence of trace water was observed, and the structure of isomerized product was determined by X-ray diffraction, IR, H-1 NMR, (3)1P NMR, and elemental analysis. The mechanism of isomerization was also proposed. The isomerized phosphoroheterocycle (C(2)6H(3)8N(3)O(5)PSe, Mr = 582.52) is orthorhombic with space group Pbca, a = 17.1010(9) Angstrom, b = 16.6404(9) Angstrom, c = 20.7517(11) Angstrom, V = 5905.3(5) Angstrom(3), Z = 8, Dr = 1.310 g/cm(3), lambda = 0.71073 Angstrom, mu (Mo Kalpha) = 1.363 mm(-1), F(000) = 2432. The structure was refined to R1 = 0.0482, wR2 = 0.1204 for 5214 unique reflections with I > 2sigma(I). Intramolecular and intermolecular hydrogen bonds are observed in the crystal packing.

  DOI：

  10.1023/a:1015635804144
• 作为产物：
  描述：

  (4-甲基苯氧基)乙酰氯 、 乙二胺 在 三乙胺 作用下， 以 苯 为溶剂， 反应 2.0h， 以79.6%的产率得到2-(4-methylphenoxy)-N-(2-{[(4-methylphenoxy)acetyl]amino}ethyl)acetamide
  参考文献：
  名称：

  摘要：

  For the first time the isomerization of 1,3,2-diazaphospholidine-2-selenide derivatives in refluxing benzene in the presence of trace water was observed, and the structure of isomerized product was determined by X-ray diffraction, IR, H-1 NMR, (3)1P NMR, and elemental analysis. The mechanism of isomerization was also proposed. The isomerized phosphoroheterocycle (C(2)6H(3)8N(3)O(5)PSe, Mr = 582.52) is orthorhombic with space group Pbca, a = 17.1010(9) Angstrom, b = 16.6404(9) Angstrom, c = 20.7517(11) Angstrom, V = 5905.3(5) Angstrom(3), Z = 8, Dr = 1.310 g/cm(3), lambda = 0.71073 Angstrom, mu (Mo Kalpha) = 1.363 mm(-1), F(000) = 2432. The structure was refined to R1 = 0.0482, wR2 = 0.1204 for 5214 unique reflections with I > 2sigma(I). Intramolecular and intermolecular hydrogen bonds are observed in the crystal packing.

  DOI：

  10.1023/a:1015635804144

文献信息

• ——
  作者：Sheng Lou Deng、Ru Yu Chen、Dong Zhi Liu

  DOI：10.1023/a:1015635804144

  日期：——

  For the first time the isomerization of 1,3,2-diazaphospholidine-2-selenide derivatives in refluxing benzene in the presence of trace water was observed, and the structure of isomerized product was determined by X-ray diffraction, IR, H-1 NMR, (3)1P NMR, and elemental analysis. The mechanism of isomerization was also proposed. The isomerized phosphoroheterocycle (C(2)6H(3)8N(3)O(5)PSe, Mr = 582.52) is orthorhombic with space group Pbca, a = 17.1010(9) Angstrom, b = 16.6404(9) Angstrom, c = 20.7517(11) Angstrom, V = 5905.3(5) Angstrom(3), Z = 8, Dr = 1.310 g/cm(3), lambda = 0.71073 Angstrom, mu (Mo Kalpha) = 1.363 mm(-1), F(000) = 2432. The structure was refined to R1 = 0.0482, wR2 = 0.1204 for 5214 unique reflections with I > 2sigma(I). Intramolecular and intermolecular hydrogen bonds are observed in the crystal packing.