ethyl 2-(6-methoxy-2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetate

• ChemBase编号: 190858
• 分子式: C15H17NO4
• 平均质量: 275.29978
• 单一同位素质量: 275.11575803
• SMILES: n1(c2c(c(=O)cc1C)cc(cc2)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1c(C)cc(=O)c2c1ccc(c2)OC
• InChI: InChI=1S/C15H17NO4/c1-4-20-15(18)9-16-10(2)7-14(17)12-8-11(19-3)5-6-13(12)16/h5-8H,4,9H2,1-3H3
• InChIKey: QGLPWYHEXNFVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(6-methoxy-2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetate
• IUPAC传统名: ethyl 2-(6-methoxy-2-methyl-4-oxoquinolin-1-yl)acetate

登记号

• PubChem SID: 164246768
• PubChem CID: 905530

理论计算性质

• Acid pKa: 16.866505
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8109488
• LogD (pH = 7.4): 1.8109491
• Log P: 1.8109491
• 摩尔折射率: 77.1381 cm^3
• 极化性: 28.578304 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 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