ethyl 2-oxo-2-(2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydroquinolin-1-yl)acetate

• ChemBase编号: 60732
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: N1(C(CC(c2c1cccc2)(c1ccccc1)C)(C)C)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)N1c2ccccc2C(CC1(C)C)(C)c1ccccc1
• InChI: InChI=1S/C22H25NO3/c1-5-26-20(25)19(24)23-18-14-10-9-13-17(18)22(4,15-21(23,2)3)16-11-7-6-8-12-16/h6-14H,5,15H2,1-4H3
• InChIKey: DZUCKZHCZIGEKQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01796019
• PubChem SID: 162026473
• PubChem CID: 2874871

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.673131
• LogD (pH = 7.4): 4.673131
• Log P: 4.673131
• 摩尔折射率: 111.9302 cm^3
• 极化性: 39.56493 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