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

• ChemBase编号: 211657
• 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)O)C)CCC(=O)NCc1ncccc1
• Canonical SMILES: O=C(NCc1ccccn1)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C20H20N2O4/c1-12-15-6-8-17(23)13(2)19(15)26-20(25)16(12)7-9-18(24)22-11-14-5-3-4-10-21-14/h3-6,8,10,23H,7,9,11H2,1-2H3,(H,22,24)
• InChIKey: KXGOEHFQNPJZFJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267567
• PubChem CID: 6217248

理论计算性质

• Acid pKa: 8.221959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2432613
• LogD (pH = 7.4): 2.201258
• Log P: 2.2620623
• 摩尔折射率: 96.7296 cm^3
• 极化性: 37.18574 Å^3
• 极化表面积: 88.52 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