2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 226627
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCCc1ncccc1)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCCc1ccccn1
• InChI: InChI=1S/C20H20N2O4/c1-13-14(2)20(24)26-18-11-16(6-7-17(13)18)25-12-19(23)22-10-8-15-5-3-4-9-21-15/h3-7,9,11H,8,10,12H2,1-2H3,(H,22,23)
• InChIKey: AWTYUNDEHCLKJC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282537
• PubChem CID: 71753785

理论计算性质

• Acid pKa: 14.48908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9966383
• LogD (pH = 7.4): 2.0400507
• Log P: 2.0406356
• 摩尔折射率: 96.0873 cm^3
• 极化性: 37.33147 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6
• 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