(2-hydroxyquinolin-3-yl)methyl 4-methoxybenzoate

• ChemBase编号: 196102
• 分子式: C18H15NO4
• 平均质量: 309.316
• 单一同位素质量: 309.10010797
• SMILES: n1c(c(cc2c1cccc2)COC(=O)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(=O)OCc1cc2ccccc2nc1O
• InChI: InChI=1S/C18H15NO4/c1-22-15-8-6-12(7-9-15)18(21)23-11-14-10-13-4-2-3-5-16(13)19-17(14)20/h2-10H,11H2,1H3,(H,19,20)
• InChIKey: NOTAJQNFWFLWRX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252012
• PubChem CID: 907264

理论计算性质

• Acid pKa: 11.0022335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9920313
• LogD (pH = 7.4): 3.9919639
• Log P: 3.9920714
• 摩尔折射率: 85.3748 cm^3
• 极化性: 34.07209 Å^3
• 极化表面积: 68.65 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