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

• ChemBase编号: 120036
• 分子式: C13H13NO4
• 平均质量: 247.24662
• 单一同位素质量: 247.0844579
• SMILES: n1(c2c(c(=O)cc1)cc(cc2)OC)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1ccc(=O)c2c1ccc(c2)OC
• InChI: InChI=1S/C13H13NO4/c1-17-9-3-4-11-10(7-9)12(15)5-6-14(11)8-13(16)18-2/h3-7H,8H2,1-2H3
• InChIKey: WTNXWTDQIXGDGF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162214389
• PubChem CID: 43840131

理论计算性质

• Acid pKa: 16.537928
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2520683
• LogD (pH = 7.4): 1.2520684
• Log P: 1.2520684
• 摩尔折射率: 66.5704 cm^3
• 极化性: 24.910517 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4
• 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