ethyl 2-methyl-9-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,10-tetraene-10-carboxylate

• ChemBase编号: 56995
• 分子式: C15H15NO3
• 平均质量: 257.2845
• 单一同位素质量: 257.10519335
• SMILES: c1cc2c3c(c1)c(=O)c(cn3C(C2)C)C(=O)OCC
• Canonical SMILES: CC1Cc2c3n1cc(C(=O)OCC)c(=O)c3ccc2
• InChI: InChI=1S/C15H15NO3/c1-3-19-15(18)12-8-16-9(2)7-10-5-4-6-11(13(10)16)14(12)17/h4-6,8-9H,3,7H2,1-2H3
• InChIKey: LHHGBHVKJXNSKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-9-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,10-tetraene-10-carboxylate
• IUPAC传统名: ethyl 2-methyl-9-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,10-tetraene-10-carboxylate
• 别名: Ethyl 2-methyl-6-oxo-1,2-dihydro-6H-pyrrolo-[3,2,1-ij]quinoline-5-carboxylate

登记号

• MDL号: MFCD12198035
• PubChem SID: 162061758
• PubChem CID: 46779782

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5656042
• LogD (pH = 7.4): 2.5656042
• Log P: 2.5656042
• 摩尔折射率: 72.5739 cm^3
• 极化性: 27.083092 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