2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 213268
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCc1ccncc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCc1ccncc1
• InChI: InChI=1S/C20H20N2O4/c1-12-15-4-5-17(25-3)13(2)19(15)26-20(24)16(12)10-18(23)22-11-14-6-8-21-9-7-14/h4-9H,10-11H2,1-3H3,(H,22,23)
• InChIKey: UDCAXZFAVSLOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(pyridin-4-ylmethyl)acetamide

登记号

• PubChem SID: 164269178
• PubChem CID: 4966922

理论计算性质

• Acid pKa: 14.506221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7722287
• LogD (pH = 7.4): 1.8802948
• Log P: 1.8819159
• 摩尔折射率: 97.1331 cm^3
• 极化性: 37.255333 Å^3
• 极化表面积: 77.52 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