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

• ChemBase编号: 124297
• 分子式: C13H13NO3
• 平均质量: 231.24722
• 单一同位素质量: 231.08954328
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C13H13NO3/c1-9-7-12(15)10-5-3-4-6-11(10)14(9)8-13(16)17-2/h3-7H,8H2,1-2H3
• InChIKey: HWOKPJBJILOLCV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218650
• PubChem CID: 43840103

理论计算性质

• Acid pKa: 17.026146
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6118122
• LogD (pH = 7.4): 1.6118125
• Log P: 1.6118125
• 摩尔折射率: 65.9263 cm^3
• 极化性: 24.208069 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3
• 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