2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 219541
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N(CCc1ncccc1)C
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H20N2O4/c1-13-16-7-6-15(23)11-18(16)26-20(25)17(13)12-19(24)22(2)10-8-14-5-3-4-9-21-14/h3-7,9,11,23H,8,10,12H2,1-2H3
• InChIKey: IZQFFEIFNXXJFG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275451
• PubChem CID: 16409442

理论计算性质

• Acid pKa: 7.7670584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7184594
• LogD (pH = 7.4): 1.6100988
• Log P: 1.7647611
• 摩尔折射率: 96.6835 cm^3
• 极化性: 37.26111 Å^3
• 极化表面积: 79.73 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