2-(2H3)methoxy-5,6-dihydrophenanthridin-6-one

• ChemBase编号: 173088
• 分子式: C14H11NO2
• 平均质量: 225.24264
• 单一同位素质量: 225.0789786
• SMILES: c1c(cc2c(c1)[nH]c(=O)c1c2cccc1)OC
• Canonical SMILES: COc1ccc2c(c1)c1ccccc1c(=O)[nH]2
• InChI: InChI=1S/C14H11NO2/c1-17-9-6-7-13-12(8-9)10-4-2-3-5-11(10)14(16)15-13/h2-8H,1H3,(H,15,16)
• InChIKey: SFDHWBOPWONGJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(^2H₃)methoxy-5,6-dihydrophenanthridin-6-one
• IUPAC传统名: 2-(^2H₃)methoxy-5H-phenanthridin-6-one
• 别名: 2-Methoxy-6(5H)-phenanthridinone-d3

登记号

• PubChem SID: 164228998
• PubChem CID: 71750127

理论计算性质

• Acid pKa: 11.155058
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.581438
• LogD (pH = 7.4): 2.5813663
• Log P: 2.581439
• 摩尔折射率: 67.1329 cm^3
• 极化性: 26.106064 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M265272

Labelled 2-Methoxy-6(5H)-phenanthridinone, a derivative of phenathridine, a nitrogen based polycyclic aromatic hydrocarbon (PAH). It is used in the preparation of potential HIV-1 integrase inhibitors.

参考文献

• Patil, S. et al.: Bioorg. Med. Chem., 15, 1212 (2007)