N-(7-methoxyquinolin-3-yl)-2-[(6-methyl-4-oxo-4H-pyran-3-yl)oxy]acetamide

• ChemBase编号: 226223
• 分子式: C18H16N2O5
• 平均质量: 340.33004
• 单一同位素质量: 340.10592162
• SMILES: c1(c(=O)cc(oc1)C)OCC(=O)Nc1cc2c(nc1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)ncc(c2)NC(=O)COc1coc(cc1=O)C
• InChI: InChI=1S/C18H16N2O5/c1-11-5-16(21)17(9-24-11)25-10-18(22)20-13-6-12-3-4-14(23-2)7-15(12)19-8-13/h3-9H,10H2,1-2H3,(H,20,22)
• InChIKey: IZRHXNXINFLVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-methoxyquinolin-3-yl)-2-[(6-methyl-4-oxo-4H-pyran-3-yl)oxy]acetamide
• IUPAC传统名: N-(7-methoxyquinolin-3-yl)-2-[(6-methyl-4-oxopyran-3-yl)oxy]acetamide

登记号

• PubChem SID: 164282133
• PubChem CID: 71692187

理论计算性质

• Acid pKa: 11.983555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5592618
• LogD (pH = 7.4): 1.5713563
• Log P: 1.5715239
• 摩尔折射率: 93.2196 cm^3
• 极化性: 35.63873 Å^3
• 极化表面积: 86.75 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