N-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-3-methoxy-N-methylbenzamide

• ChemBase编号: 200107
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)O)CN(C(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1cc2ccc(cc2nc1O)OC)C
• InChI: InChI=1S/C20H20N2O4/c1-22(20(24)14-5-4-6-16(10-14)25-2)12-15-9-13-7-8-17(26-3)11-18(13)21-19(15)23/h4-11H,12H2,1-3H3,(H,21,23)
• InChIKey: KYFWKEAPUVYUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-3-methoxy-N-methylbenzamide
• IUPAC传统名: N-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-3-methoxy-N-methylbenzamide

登记号

• PubChem SID: 164256017
• PubChem CID: 1427795

理论计算性质

• Acid pKa: 11.172582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.128801
• LogD (pH = 7.4): 3.1288419
• Log P: 3.1289158
• 摩尔折射率: 98.6845 cm^3
• 极化性: 38.683155 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

• 分类: Derivatives & analogs of Natural Compounds