(2-hydroxy-7-methylquinolin-3-yl)methyl 3,4-dimethoxybenzoate

• ChemBase编号: 199511
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: n1c(c(cc2c1cc(cc2)C)COC(=O)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COc1cc(ccc1OC)C(=O)OCc1cc2ccc(cc2nc1O)C
• InChI: InChI=1S/C20H19NO5/c1-12-4-5-13-9-15(19(22)21-16(13)8-12)11-26-20(23)14-6-7-17(24-2)18(10-14)25-3/h4-10H,11H2,1-3H3,(H,21,22)
• InChIKey: VUBOVTTVPPDZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-hydroxy-7-methylquinolin-3-yl)methyl 3,4-dimethoxybenzoate
• IUPAC传统名: (2-hydroxy-7-methylquinolin-3-yl)methyl 3,4-dimethoxybenzoate

登记号

• PubChem SID: 164255421
• PubChem CID: 1427058

理论计算性质

• Acid pKa: 11.079601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3477254
• LogD (pH = 7.4): 4.3477306
• Log P: 4.3478217
• 摩尔折射率: 96.8792 cm^3
• 极化性: 38.351852 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