| 1370042-52-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• CAS: 1370042-52-6
• 化学式: C₄₁H₃₄N₆O₁₄
• 分子量: 834.753
• InChiKey: UAXIRHPBJQUNIA-UHFFFAOYSA-N

物化性质

• 熔点：
  158-160 °C
• 沸点：
  1015.2±65.0 °C(predicted)
• 密度：
  1.461±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.11
• 重原子数：
  61.0
• 可旋转键数：
  18.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  299.22
• 氢给体数：
  2.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  在 tin(II) chloride dihdyrate 作用下， 以 甲醇 为溶剂， 反应 4.0h， 以87%的产率得到4-[[4-hydroxy-3-[3-methyl-5-(4-nitrophenyl)-7,8-dihydro-6H-[1,2]oxazolo[4,5-b]azepin-7-yl]phenyl]methyl]-2-[3-methyl-5-(4-nitrophenyl)-7,8-dihydro-6H-[1,2]oxazolo[4,5-b]azepin-7-yl]phenol
  参考文献：
  名称：

  Design, synthesis, in vitro antimicrobial and anticancer activity of novel methylenebis-isoxazolo[4,5-b]azepines derivatives

  摘要：

  A series of novel methylene bis-isoxazolo[4,5-b]azepines have been synthesized by reaction of 3,5-dimethyl-4-nitroisoxazole 6 with an appropriate methylene bis-chalcones 7 to obtain various Michael adducts 8a-i, which on treatment with SnCl2-MeOH underwent reductive cyclization to afford the title compounds 9a-i. Structure of these compounds were established on the basis of IR, H-1 NMR, C-13 NMR and mass spectral data. The title compounds 9a-i were evaluated for their in vitro antimicrobial and anticancer activities. Compounds 9h and 9i exhibited potent antimicrobial and anticancer activities as that of standard drugs. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.02.013
• 作为产物：
  描述：

  3,5-二甲基-4-硝基异噁唑 、 3-[2-Hydroxy-5-[[4-hydroxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]methyl]phenyl]-1-(4-nitrophenyl)prop-2-en-1-one 在 哌啶 作用下， 以 乙醇 为溶剂， 反应 4.0h， 以86%的产率得到
  参考文献：
  名称：

  Design, synthesis, in vitro antimicrobial and anticancer activity of novel methylenebis-isoxazolo[4,5-b]azepines derivatives

  摘要：

  A series of novel methylene bis-isoxazolo[4,5-b]azepines have been synthesized by reaction of 3,5-dimethyl-4-nitroisoxazole 6 with an appropriate methylene bis-chalcones 7 to obtain various Michael adducts 8a-i, which on treatment with SnCl2-MeOH underwent reductive cyclization to afford the title compounds 9a-i. Structure of these compounds were established on the basis of IR, H-1 NMR, C-13 NMR and mass spectral data. The title compounds 9a-i were evaluated for their in vitro antimicrobial and anticancer activities. Compounds 9h and 9i exhibited potent antimicrobial and anticancer activities as that of standard drugs. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.02.013