2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(quinolin-5-yl)acetamide

• ChemBase编号: 220348
• 分子式: C23H20N2O5
• 平均质量: 404.4153
• 单一同位素质量: 404.13722175
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)Nc1c2c(nccc2)ccc1
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)Nc1cccc2c1cccn2
• InChI: InChI=1S/C23H20N2O5/c1-13-15-10-20(28-2)21(29-3)12-19(15)30-23(27)16(13)11-22(26)25-18-8-4-7-17-14(18)6-5-9-24-17/h4-10,12H,11H2,1-3H3,(H,25,26)
• InChIKey: KAWIGKKJBAOGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(quinolin-5-yl)acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(quinolin-5-yl)acetamide

登记号

• PubChem SID: 164276258
• PubChem CID: 17572168

理论计算性质

• Acid pKa: 10.932895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.855288
• LogD (pH = 7.4): 2.8788078
• Log P: 2.8792455
• 摩尔折射率: 111.5791 cm^3
• 极化性: 43.661545 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