4-amino-N-(5-methyl-isoxazol-3-yl)-N-[(4-oxo-2-phenyl-4H-1-benzopyran-6-yl)methyl]benzenesulfonamide

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 英文名称: 4-amino-N-(5-methyl-isoxazol-3-yl)-N-[(4-oxo-2-phenyl-4H-1-benzopyran-6-yl)methyl]benzenesulfonamide
• 英文别名: 4-amino-N-(5-methylisoxazol-3-yl)-N-[(4-oxo-2-phenyl-4H-1-benzopyran-6-yl)methyl]benzensulfonamide；4-amino-N-(5-methyl-1,2-oxazol-3-yl)-N-[(4-oxo-2-phenylchromen-6-yl)methyl]benzenesulfonamide
• 化学式: C₂₆H₂₁N₃O₅S
• 分子量: 487.536
• InChiKey: BOBGBLXNNHRWCS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  35
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  124
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  磺胺甲恶唑 、 6-bromomethylflavone 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 4-amino-N-(5-methyl-isoxazol-3-yl)-N-[(4-oxo-2-phenyl-4H-1-benzopyran-6-yl)methyl]benzenesulfonamide
  参考文献：
  名称：

  Antibacterial 4-amino-N-(5-methylisoxazol-3-yl)-N-[(4-oxo-2-phenyl-4H-1-benzopyran-6-yl)methyl]benzenesulfonamide

  摘要：

  In the molecule of the title compound, C26H21N3O5S, a new type of sulfonamide derivative with potential antibacterial activity, the flavone moiety is almost planar. The isoxazole and aminophenyl rings are also planar and make dihedral angles of 77.0 (2) and 81.4 (1)degrees, respectively, with the best plane of the flavone ring system. The crystal structure is stabilized by intra- and intermolecular hydrogen bonds.

  DOI：

  10.1107/s0108270105023759

文献信息

• Antibacterial 4-amino-<i>N</i>-(5-methylisoxazol-3-yl)-<i>N</i>-[(4-oxo-2-phenyl-4<i>H</i>-1-benzopyran-6-yl)methyl]benzenesulfonamide
  作者：Süheyla Özbey、Arzu Akbaş、Gülgün Ayhan-Kilcigil、Rahmiye Ertan

  DOI：10.1107/s0108270105023759

  日期：2005.9.15

  In the molecule of the title compound, C26H21N3O5S, a new type of sulfonamide derivative with potential antibacterial activity, the flavone moiety is almost planar. The isoxazole and aminophenyl rings are also planar and make dihedral angles of 77.0 (2) and 81.4 (1)degrees, respectively, with the best plane of the flavone ring system. The crystal structure is stabilized by intra- and intermolecular hydrogen bonds.