N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3,4-dimethoxy-N-methylbenzamide

• ChemBase编号: 201655
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN(C(=O)c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN(C(=O)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C21H22N2O5/c1-23(21(25)13-5-8-18(27-3)19(11-13)28-4)12-15-9-14-10-16(26-2)6-7-17(14)22-20(15)24/h5-11H,12H2,1-4H3,(H,22,24)
• InChIKey: DWSQIRYWTBJSIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3,4-dimethoxy-N-methylbenzamide
• IUPAC传统名: N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3,4-dimethoxy-N-methylbenzamide

登记号

• PubChem SID: 164257565
• PubChem CID: 3809787

理论计算性质

• Acid pKa: 11.381809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9711788
• LogD (pH = 7.4): 2.9711988
• Log P: 2.9712443
• 摩尔折射率: 105.1477 cm^3
• 极化性: 41.203716 Å^3
• 极化表面积: 81.12 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