2-(3-Chloro-1-benzothiophen-2-yl)-6-methyl-3,1-benzoxazin-4-one | 215777-91-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 2-(3-Chloro-1-benzothiophen-2-yl)-6-methyl-3,1-benzoxazin-4-one
• CAS: 215777-91-6
• 化学式: C₁₇H₁₀ClNO₂S
• 分子量: 327.791
• InChiKey: RVBLKCIOWVIAKX-UHFFFAOYSA-N

物化性质

• 沸点：
  498.5±40.0 °C(Predicted)
• 密度：
  1.46±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  66.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N,N-二甲基-对苯二胺 、 2-(3-Chloro-1-benzothiophen-2-yl)-6-methyl-3,1-benzoxazin-4-one 反应 0.5h， 生成 3-chloro-N-[2-[[4-(dimethylamino)phenyl]carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
  参考文献：
  名称：

  Neutral inhibitors of the serine protease factor Xa

  摘要：

  A neutral inhibitor of the serine protease factor Xa was identified via a high throughput screen of a commercial library. The initial lead 1 demonstrated reversible and competitive inhibition kinetics for factor Xa and possessed a high degree of selectivity versus other related serine proteases. Initial modeling efforts and the generation of a series of analogues of 1 are described. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00312-2
• 作为产物：
  描述：

  3-氯苯并(B)噻吩-2-羧酸 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.33h， 生成 2-(3-Chloro-1-benzothiophen-2-yl)-6-methyl-3,1-benzoxazin-4-one
  参考文献：
  名称：

  Neutral inhibitors of the serine protease factor Xa

  摘要：

  A neutral inhibitor of the serine protease factor Xa was identified via a high throughput screen of a commercial library. The initial lead 1 demonstrated reversible and competitive inhibition kinetics for factor Xa and possessed a high degree of selectivity versus other related serine proteases. Initial modeling efforts and the generation of a series of analogues of 1 are described. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00312-2

文献信息

• US7276601B2
  申请人：——

  公开号：US7276601B2

  公开（公告）日：2007-10-02
• US7339057B2
  申请人：——

  公开号：US7339057B2

  公开（公告）日：2008-03-04
• Neutral inhibitors of the serine protease factor Xa
  作者：William D. Shrader、Wendy B. Young、Paul A. Sprengeler、Joan C. Sangalang、Kyle Elrod、Grant Carr

  DOI：10.1016/s0960-894x(01)00312-2

  日期：2001.7

  A neutral inhibitor of the serine protease factor Xa was identified via a high throughput screen of a commercial library. The initial lead 1 demonstrated reversible and competitive inhibition kinetics for factor Xa and possessed a high degree of selectivity versus other related serine proteases. Initial modeling efforts and the generation of a series of analogues of 1 are described. (C) 2001 Elsevier Science Ltd. All rights reserved.