(2-hydroxy-8-methylquinolin-3-yl)methyl 3-methoxybenzoate

• ChemBase编号: 199656
• 分子式: C19H17NO4
• 平均质量: 323.34258
• 单一同位素质量: 323.11575803
• SMILES: n1c(c(cc2c1c(ccc2)C)COC(=O)c1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)C(=O)OCc1cc2cccc(c2nc1O)C
• InChI: InChI=1S/C19H17NO4/c1-12-5-3-6-13-9-15(18(21)20-17(12)13)11-24-19(22)14-7-4-8-16(10-14)23-2/h3-10H,11H2,1-2H3,(H,20,21)
• InChIKey: PMJFWMPFEFTRAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-hydroxy-8-methylquinolin-3-yl)methyl 3-methoxybenzoate
• IUPAC传统名: (2-hydroxy-8-methylquinolin-3-yl)methyl 3-methoxybenzoate

登记号

• PubChem SID: 164255566
• PubChem CID: 908218

理论计算性质

• Acid pKa: 11.340631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.505448
• LogD (pH = 7.4): 4.505443
• Log P: 4.5054927
• 摩尔折射率: 90.416 cm^3
• 极化性: 35.838135 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