ethyl 2-methyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

• ChemBase编号: 41385
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: C1(=C(NC2=C(C1c1ccccc1)C(=O)CCC2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC2=C(C1c1ccccc1)C(=O)CCC2
• InChI: InChI=1S/C19H21NO3/c1-3-23-19(22)16-12(2)20-14-10-7-11-15(21)18(14)17(16)13-8-5-4-6-9-13/h4-6,8-9,17,20H,3,7,10-11H2,1-2H3
• InChIKey: CDCHBGAVEDMTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• IUPAC传统名: ethyl 2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• 别名: Ethyl 2-methyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

登记号

• CAS号: 33323-03-4
• MDL号: MFCD00619417
• PubChem SID: 162046148
• PubChem CID: 2763934

理论计算性质

• Acid pKa: 19.85011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4865232
• LogD (pH = 7.4): 2.4973402
• Log P: 2.49748
• 摩尔折射率: 91.1183 cm^3
• 极化性: 34.297863 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 260 - 262 °C; 260-262°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%