ethyl 2-[2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamido]benzoate

• ChemBase编号: 191155
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)Nc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C21H20N2O4/c1-3-27-21(26)15-8-4-6-10-17(15)22-20(25)13-23-14(2)12-19(24)16-9-5-7-11-18(16)23/h4-12H,3,13H2,1-2H3,(H,22,25)
• InChIKey: PAFBAFYECAVIEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamido]benzoate
• IUPAC传统名: ethyl 2-[2-(2-methyl-4-oxoquinolin-1-yl)acetamido]benzoate

登记号

• PubChem SID: 164247065
• PubChem CID: 1426835

理论计算性质

• Acid pKa: 12.262319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9105043
• LogD (pH = 7.4): 3.9104996
• Log P: 3.9105053
• 摩尔折射率: 106.2084 cm^3
• 极化性: 38.652412 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds