4-[[4-hydroxy-3-[5-(4-methoxyphenyl)-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-b]azepin-7-yl]phenyl]methyl]-2-[5-(4-methoxyphenyl)-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-b]azepin-7-yl]phenol | 1370042-63-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 4-[[4-hydroxy-3-[5-(4-methoxyphenyl)-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-b]azepin-7-yl]phenyl]methyl]-2-[5-(4-methoxyphenyl)-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-b]azepin-7-yl]phenol
• CAS: 1370042-63-9
• 化学式: C₄₃H₄₀N₄O₆
• 分子量: 708.814
• InChiKey: PNZYVWHJYWRQMS-UHFFFAOYSA-N

物化性质

• 熔点：
  189-191 °C
• 沸点：
  812.2±65.0 °C(predicted)
• 密度：
  1.33±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.1
• 重原子数：
  53
• 可旋转键数：
  8
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  136
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  在 tin(II) chloride dihdyrate 作用下， 以 甲醇 为溶剂， 反应 4.0h， 以89%的产率得到4-[[4-hydroxy-3-[5-(4-methoxyphenyl)-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-b]azepin-7-yl]phenyl]methyl]-2-[5-(4-methoxyphenyl)-3-methyl-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

文献信息

• Design, synthesis, in vitro antimicrobial and anticancer activity of novel methylenebis-isoxazolo[4,5-b]azepines derivatives
  作者：E. Rajanarendar、M. Nagi Reddy、S. Rama Krishna、K. Govardhan Reddy、Y.N. Reddy、M.V. Rajam

  DOI：10.1016/j.ejmech.2012.02.013

  日期：2012.4

  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.