2-[(4-Tert-butylphenyl)methylsulfanyl]-3-methylchromen-4-one | 668462-17-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 2-[(4-Tert-butylphenyl)methylsulfanyl]-3-methylchromen-4-one
• CAS: 668462-17-7
• 化学式: C₂₁H₂₂O₂S
• 分子量: 338.47
• InChiKey: SSENMOLUUDCWSC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  51.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-[(4-Tert-butylphenyl)methylsulfanyl]-3-methylchromen-4-one 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 以92%的产率得到2-[(4-Tert-butylphenyl)methylsulfonyl]-3-methylchromen-4-one
  参考文献：
  名称：

  The design and synthesis of novel inhibitors of NADH:ubiquinone oxidoreductase

  摘要：

  Potent new inhibitors of NADH:ubiquinone oxidoreductase (complex 1) have been designed, with the help of molecular modelling, by hybridisation of known complex I inhibitors with inhibitors of cytochrome c oxidoreductase. The most interesting compound was the chromone 7 which was a selective inhibitor of complex I (IC50 15 nM) and showed acaricidal activity against spider mites. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.10.022
• 作为产物：
  描述：

  2'-羟基苯丙酮 在 potassium tert-butylate 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 120.0h， 生成 2-[(4-Tert-butylphenyl)methylsulfanyl]-3-methylchromen-4-one
  参考文献：
  名称：

  The design and synthesis of novel inhibitors of NADH:ubiquinone oxidoreductase

  摘要：

  Potent new inhibitors of NADH:ubiquinone oxidoreductase (complex 1) have been designed, with the help of molecular modelling, by hybridisation of known complex I inhibitors with inhibitors of cytochrome c oxidoreductase. The most interesting compound was the chromone 7 which was a selective inhibitor of complex I (IC50 15 nM) and showed acaricidal activity against spider mites. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.10.022

文献信息

• Contrast Agents for Myocardial Perfusion Imaging
  申请人：Lantheus Medical Imaging, Inc.

  公开号：EP2253333B1

  公开（公告）日：2019-06-12
• The design and synthesis of novel inhibitors of NADH:ubiquinone oxidoreductase
  作者：Stephen D. Lindell、Oswald Ort、Peter Lümmen、Robert Klein

  DOI：10.1016/j.bmcl.2003.10.022

  日期：2004.1

  Potent new inhibitors of NADH:ubiquinone oxidoreductase (complex 1) have been designed, with the help of molecular modelling, by hybridisation of known complex I inhibitors with inhibitors of cytochrome c oxidoreductase. The most interesting compound was the chromone 7 which was a selective inhibitor of complex I (IC50 15 nM) and showed acaricidal activity against spider mites. (C) 2003 Elsevier Ltd. All rights reserved.