5,7-dimethyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one | 887002-05-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 5,7-dimethyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
• 英文别名: 5,7-Dimethyl-1,3-dihydro-1,4-benzodiazepin-2-one；5,7-dimethyl-1,3-dihydro-1,4-benzodiazepin-2-one
• CAS: 887002-05-3
• 化学式: C₁₁H₁₂N₂O
• 分子量: 188.229
• InChiKey: LMSXZHHHSZVHCD-UHFFFAOYSA-N

物化性质

• 沸点：
  361.8±42.0 °C(Predicted)
• 密度：
  1.19±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  41.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5,7-dimethyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one 在 盐酸 、 三乙胺 、 sodium nitrite 、 三氯化磷 作用下， 以 四氢呋喃 、 甲苯 、 乙腈 为溶剂， 反应 70.5h， 生成 ethyl 1-dichlorophosphanyl-10-methyl-6-oxo-5-phenyldiazenyl-5,7-dihydro-[1,3]azaphospholo[1,5-d][1,4]benzodiazepine-3-carboxylate
  参考文献：
  名称：

  Studies on synthesis and evaluation of quantitative structure–activity relationship of 10-methyl-6-oxo-5-arylazo-6,7-dihydro-5H-[1,3]azaphospholo[1,5-d][1,4]benzodiazepin-2-phospha-3-ethoxycarbonyl-1-phosphorus dichlorides

  摘要：

  A new series of 10-methyl-6-oxo-5-arylazo-6,7-dihydro-5H-[1,3]azaphospholo[1,5-d][1,4]benzodiazepin-2-phospha-3-ethoxycarbonyl- 1-phosphorus dichlorides 11a-p has been synthesized and evaluated as antimicrobial agents. Structures of all the synthesized compounds were established on the basis of elemental analysis and spectroscopic data. Quantitative structure-activity relationship (QSAR) investigations were applied to find out the correlation between the experimentally evaluated activity with various parameters of the compounds studied. QSAR equations showed that the molecular refractivity correlates significantly with the antimicrobial activity. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.080
• 作为产物：
  描述：

  N-(2-Acetyl-4-methyl-phenyl)-2-chloro-acetamide 在 氨 作用下， 以 甲醇 为溶剂， 反应 24.0h， 以80%的产率得到5,7-dimethyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
  参考文献：
  名称：

  Studies on synthesis and evaluation of quantitative structure–activity relationship of 10-methyl-6-oxo-5-arylazo-6,7-dihydro-5H-[1,3]azaphospholo[1,5-d][1,4]benzodiazepin-2-phospha-3-ethoxycarbonyl-1-phosphorus dichlorides

  摘要：

  A new series of 10-methyl-6-oxo-5-arylazo-6,7-dihydro-5H-[1,3]azaphospholo[1,5-d][1,4]benzodiazepin-2-phospha-3-ethoxycarbonyl- 1-phosphorus dichlorides 11a-p has been synthesized and evaluated as antimicrobial agents. Structures of all the synthesized compounds were established on the basis of elemental analysis and spectroscopic data. Quantitative structure-activity relationship (QSAR) investigations were applied to find out the correlation between the experimentally evaluated activity with various parameters of the compounds studied. QSAR equations showed that the molecular refractivity correlates significantly with the antimicrobial activity. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.080