ethyl 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylate

• ChemBase编号: 56996
• 分子式: C16H16FNO3
• 平均质量: 289.3015432
• 单一同位素质量: 289.1114216
• SMILES: c1(cc2c3c(c1)c(=O)c(cn3C(CC2)C)C(=O)OCC)F
• Canonical SMILES: CCOC(=O)c1cn2C(C)CCc3c2c(c1=O)cc(c3)F
• InChI: InChI=1S/C16H16FNO3/c1-3-21-16(20)13-8-18-9(2)4-5-10-6-11(17)7-12(14(10)18)15(13)19/h6-9H,3-5H2,1-2H3
• InChIKey: XEGSXHWRENGBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylate
• IUPAC传统名: ethyl 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylate
• 别名: Ethyl 9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylate

登记号

• MDL号: MFCD04055014
• PubChem SID: 162061759
• PubChem CID: 15518014

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.152875
• LogD (pH = 7.4): 3.152875
• Log P: 3.152875
• 摩尔折射率: 77.3913 cm^3
• 极化性: 28.630661 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

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false