(2-hydroxy-6-methylquinolin-3-yl)methyl 3,4,5-trimethoxybenzoate

• ChemBase编号: 200316
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: n1c(c(cc2c1ccc(c2)C)COC(=O)c1cc(c(c(c1)OC)OC)OC)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)OCc1cc2cc(C)ccc2nc1O
• InChI: InChI=1S/C21H21NO6/c1-12-5-6-16-13(7-12)8-15(20(23)22-16)11-28-21(24)14-9-17(25-2)19(27-4)18(10-14)26-3/h5-10H,11H2,1-4H3,(H,22,23)
• InChIKey: OMLBXKSYBLCOBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-hydroxy-6-methylquinolin-3-yl)methyl 3,4,5-trimethoxybenzoate
• IUPAC传统名: (2-hydroxy-6-methylquinolin-3-yl)methyl 3,4,5-trimethoxybenzoate

登记号

• PubChem SID: 164256226
• PubChem CID: 1425281

理论计算性质

• Acid pKa: 11.255485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1900916
• LogD (pH = 7.4): 4.1900897
• Log P: 4.1901503
• 摩尔折射率: 103.3424 cm^3
• 极化性: 40.876644 Å^3
• 极化表面积: 87.11 Å^2
• 可自由旋转的化学键: 7
• 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