(2-hydroxy-6-methoxyquinolin-3-yl)methyl 4-methoxybenzoate

• ChemBase编号: 199569
• 分子式: C19H17NO5
• 平均质量: 339.34198
• 单一同位素质量: 339.11067265
• SMILES: n1c(c(cc2c1ccc(c2)OC)COC(=O)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(=O)OCc1cc2cc(OC)ccc2nc1O
• InChI: InChI=1S/C19H17NO5/c1-23-15-5-3-12(4-6-15)19(22)25-11-14-9-13-10-16(24-2)7-8-17(13)20-18(14)21/h3-10H,11H2,1-2H3,(H,20,21)
• InChIKey: WNSCYVOIFYYHDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-hydroxy-6-methoxyquinolin-3-yl)methyl 4-methoxybenzoate
• IUPAC传统名: (2-hydroxy-6-methoxyquinolin-3-yl)methyl 4-methoxybenzoate

登记号

• PubChem SID: 164255479
• PubChem CID: 908175

理论计算性质

• Acid pKa: 11.268542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8343468
• LogD (pH = 7.4): 3.8343415
• Log P: 3.8344002
• 摩尔折射率: 91.838 cm^3
• 极化性: 36.58593 Å^3
• 极化表面积: 77.88 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