5ar-p-tolyl-6at,7t,8,9,10t,10at-hexahydro-11H,13H-7,10-methano<1,3>benzoxazino<2,3-b><1,3>benzoxazin-13-one | 135085-88-0

• 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: 5ar-p-tolyl-6at,7t,8,9,10t,10at-hexahydro-11H,13H-7,10-methano<1,3>benzoxazino<2,3-b><1,3>benzoxazin-13-one
• 英文别名: 2r-p-tolyl-5,8-methano-4at,5t,6,7,8t,8at-hexahydro-3,1-benzoxazino<2,3-b>-1,3-benzoxazin-4-one；(1R,2S,4S,15S,16S)-4-(4-methylphenyl)-3,5-dioxa-13-azapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-6,8,10-trien-12-one
• CAS: 135085-88-0；135212-89-4
• 化学式: C₂₃H₂₃NO₃
• 分子量: 361.441
• InChiKey: PIKPVYWEFASOMM-LVROPKJMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  27
• 可旋转键数：
  1
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  38.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  (1S,2R,7R,8R)-4-(4-methylphenyl)-3-oxa-5-azatricyclo[6.2.1.02,7]undec-4-ene 、 水杨酰氯 以 苯 为溶剂， 以33%的产率得到5ar-p-tolyl-6at,7t,8,9,10t,10at-hexahydro-11H,13H-7,10-methano<1,3>benzoxazino<2,3-b><1,3>benzoxazin-13-one
  参考文献：
  名称：

  Stajer, Geza; Frimpong-Manso, Samuel; Bernath, Gabor, Journal of Heterocyclic Chemistry, 1991, vol. 28, # 3, p. 753 - 757

  摘要：

  DOI：

文献信息

• 5ar-p-Tolyl-6at,7t,8,9,10t,10at-hexahydro-11H,13H-7,10-methano[1,3]benzoxazino[2,3-b][1,3]benzoxazin-13-one
  作者：A. Kapor、G. Stájer、S. Frimpong-Manso、G. Bernáth

  DOI：10.1107/s010827019400497x

  日期：1995.1.15

  The structure of the pentacyclic title compound, C23H23NO3, was established by X-ray diffraction. The exo positions of the aryl group, indicated by the NMR data, were confirmed by the relevant torsion angles: C11-O10-C2-C19 = -79.7(3), C4-N3-C2-C19 = -98.5(3) and C13-N3-C2-C19 = 86.2(4)degrees. The position of the aryl group is stabilized by a C24-H24...N3 interaction [H24...N3 2.480(2), C24...N3 2.855(4)Angstrom, C24-H24...N3 98.7(2)degrees]. The conformations of the benzoxazine rings I and II are twist-boat (T-1(3)) and screw-boat (S-1(6)), respectively.
• Stajer, Geza; Frimpong-Manso, Samuel; Bernath, Gabor, Journal of Heterocyclic Chemistry, 1991, vol. 28, # 3, p. 753 - 757
  作者：Stajer, Geza、Frimpong-Manso, Samuel、Bernath, Gabor、Sohar, Pal

  DOI：——

  日期：——