ethyl 2-(4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoacetate

• ChemBase编号: 61043
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: N1(C(=O)C(=O)OCC)c2c(C(CC1)(c1ccccc1)C)cccc2
• Canonical SMILES: CCOC(=O)C(=O)N1CCC(c2c1cccc2)(C)c1ccccc1
• InChI: InChI=1S/C20H21NO3/c1-3-24-19(23)18(22)21-14-13-20(2,15-9-5-4-6-10-15)16-11-7-8-12-17(16)21/h4-12H,3,13-14H2,1-2H3
• InChIKey: AVBZRXRSRSRCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoacetate
• IUPAC传统名: ethyl 2-(4-methyl-4-phenyl-2,3-dihydroquinolin-1-yl)-2-oxoacetate
• 别名: Ethyl (4-methyl-4-phenyl-3,4-dihydroquinolin-1(2H)-yl)(oxo)acetate

登记号

• MDL号: MFCD19103601
• PubChem SID: 162026784
• PubChem CID: 56760876

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.975979
• LogD (pH = 7.4): 3.975979
• Log P: 3.975979
• 摩尔折射率: 102.8732 cm^3
• 极化性: 35.87945 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 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