7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-4-yl 4-chloro-3-nitrobenzoate

• ChemBase编号: 84631
• 分子式: C26H19ClN2O5
• 平均质量: 474.89246
• 单一同位素质量: 474.0982494
• SMILES: n12c(=O)c(c(c3c1c(cc(c3)C)CCC2)OC(=O)c1cc(c(cc1)Cl)[N+](=O)[O-])c1ccccc1
• Canonical SMILES: Cc1cc2CCCn3c2c(c1)c(OC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)c(c3=O)c1ccccc1
• InChI: InChI=1S/C26H19ClN2O5/c1-15-12-17-8-5-11-28-23(17)19(13-15)24(22(25(28)30)16-6-3-2-4-7-16)34-26(31)18-9-10-20(27)21(14-18)29(32)33/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3
• InChIKey: JYWGFVOQRLYECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-4-yl 4-chloro-3-nitrobenzoate
• IUPAC传统名: 7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-4-yl 4-chloro-3-nitrobenzoate
• 别名: 9-methyl-5-oxo-6-phenyl-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-7-yl 4-chloro-3-nitrobenzoate

登记号

• MDL号: MFCD00238779
• PubChem SID: 162071747
• PubChem CID: 2782306

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.8826575
• LogD (pH = 7.4): 5.8826575
• Log P: 5.8826575
• 摩尔折射率: 129.6428 cm^3
• 极化性: 48.31799 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false