4-hydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-7-methyl-3H-isoindol-1-one | 950642-64-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: 4-hydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-7-methyl-3H-isoindol-1-one
• CAS: 950642-64-5
• 化学式: C₁₈H₁₉NO₅
• 分子量: 329.353
• InChiKey: UOXAGFFUNGHFNM-UHFFFAOYSA-N

物化性质

• 沸点：
  500.7±50.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  68.2
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-hydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-7-methyl-3H-isoindol-1-one 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 4-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-methyl-3-(2-oxopropyl)-3H-isoindol-1-one
  参考文献：
  名称：

  Design, synthesis, and structure–activity relationship studies of new phenolic DNA gyrase inhibitors

  摘要：

  Starting from a biased needle screening hit 3a, we report herein the design and synthesis of a series of novel 2,3-dihydroisoindol-l-ones structurally related to cyclothialidine 2 with DNA gyrase inhibitory activity. In this series, some compounds exhibited promising antibacterial activity against Gram-positive bacterial strains.(c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.065
• 作为产物：
  描述：

  2-formyl-3-hydroxy-5-methoxy-6-methylbenzoic acid methyl ester 以 甲醇 为溶剂， 反应 7.0h， 生成 4-hydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-7-methyl-3H-isoindol-1-one
  参考文献：
  名称：

  Design, synthesis, and structure–activity relationship studies of new phenolic DNA gyrase inhibitors

  摘要：

  Starting from a biased needle screening hit 3a, we report herein the design and synthesis of a series of novel 2,3-dihydroisoindol-l-ones structurally related to cyclothialidine 2 with DNA gyrase inhibitory activity. In this series, some compounds exhibited promising antibacterial activity against Gram-positive bacterial strains.(c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.065

文献信息

• Design, synthesis, and structure–activity relationship studies of new phenolic DNA gyrase inhibitors
  作者：Thomas Lübbers、Peter Angehrn、Hans Gmünder、Silvia Herzig

  DOI：10.1016/j.bmcl.2006.12.065

  日期：2007.8

  Starting from a biased needle screening hit 3a, we report herein the design and synthesis of a series of novel 2,3-dihydroisoindol-l-ones structurally related to cyclothialidine 2 with DNA gyrase inhibitory activity. In this series, some compounds exhibited promising antibacterial activity against Gram-positive bacterial strains.(c) 2007 Elsevier Ltd. All rights reserved.