ethyl 4-hydroxy-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate

• ChemBase编号: 182131
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: c12c(c(c(nc1ccc(c2)C(=O)OCC)C)CCC(=O)C)O
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)c(O)c(c(n2)C)CCC(=O)C
• InChI: InChI=1S/C17H19NO4/c1-4-22-17(21)12-6-8-15-14(9-12)16(20)13(11(3)18-15)7-5-10(2)19/h6,8-9H,4-5,7H2,1-3H3,(H,18,20)
• InChIKey: OWYXFRRSVGLPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate

登记号

• PubChem SID: 164238041
• PubChem CID: 868130

理论计算性质

• Acid pKa: 9.485224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7301567
• LogD (pH = 7.4): 2.727435
• Log P: 2.7309327
• 摩尔折射率: 82.7853 cm^3
• 极化性: 33.005234 Å^3
• 极化表面积: 76.49 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: Rare Derivatives of Natural Compounds