2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-3-yl)acetamide

• ChemBase编号: 216642
• 分子式: C18H16N2O4
• 平均质量: 324.33064
• 单一同位素质量: 324.111007
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)Nc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1cccnc1
• InChI: InChI=1S/C18H16N2O4/c1-11-14-6-5-13(23-2)8-16(14)24-18(22)15(11)9-17(21)20-12-4-3-7-19-10-12/h3-8,10H,9H2,1-2H3,(H,20,21)
• InChIKey: JEYUAKQWCMEYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-yl)acetamide

登记号

• PubChem SID: 164272552
• PubChem CID: 8016243

理论计算性质

• Acid pKa: 10.919801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6330603
• LogD (pH = 7.4): 1.6610849
• Log P: 1.6615899
• 摩尔折射率: 89.0377 cm^3
• 极化性: 33.646763 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 4
• 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