ethyl 4-chloro-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxylate

• ChemBase编号: 80289
• 分子式: C15H14ClNO3
• 平均质量: 291.72956
• 单一同位素质量: 291.06622099
• SMILES: n12c(=O)c(c(c3cccc(c13)CCC2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(Cl)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C15H14ClNO3/c1-2-20-15(19)11-12(16)10-7-3-5-9-6-4-8-17(13(9)10)14(11)18/h3,5,7H,2,4,6,8H2,1H3
• InChIKey: DFYVMTDLQOBQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxylate
• IUPAC传统名: ethyl 4-chloro-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxylate
• 别名: ethyl 7-chloro-5-oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-6-carboxylate

登记号

• MDL号: MFCD00829645
• PubChem SID: 162067409
• PubChem CID: 2775985

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.423007
• LogD (pH = 7.4): 2.423007
• Log P: 2.423007
• 摩尔折射率: 76.6139 cm^3
• 极化性: 29.09968 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true