N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-2-methoxy-N-methylbenzamide

• ChemBase编号: 201996
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1c(nc2c(c1)cc(cc2)OC)O)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN(C(=O)c1ccccc1OC)C
• InChI: InChI=1S/C20H20N2O4/c1-22(20(24)16-6-4-5-7-18(16)26-3)12-14-10-13-11-15(25-2)8-9-17(13)21-19(14)23/h4-11H,12H2,1-3H3,(H,21,23)
• InChIKey: FPVGTMUFTHSEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-2-methoxy-N-methylbenzamide
• IUPAC传统名: N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-2-methoxy-N-methylbenzamide

登记号

• PubChem SID: 164257906
• PubChem CID: 1427730

理论计算性质

• Acid pKa: 11.381809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.12885
• LogD (pH = 7.4): 3.12887
• Log P: 3.1289158
• 摩尔折射率: 98.6845 cm^3
• 极化性: 38.68554 Å^3
• 极化表面积: 71.89 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

• 简要说明: Rotamers (3:2)
• 分类: Derivatives & analogs of Natural Compounds