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

• ChemBase编号: 226957
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCc1ccncc1)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCCc1ccncc1
• InChI: InChI=1S/C19H18N2O4/c1-13-10-19(23)25-17-11-15(2-3-16(13)17)24-12-18(22)21-9-6-14-4-7-20-8-5-14/h2-5,7-8,10-11H,6,9,12H2,1H3,(H,21,22)
• InChIKey: JSGXIZOXFPIGBK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282867
• PubChem CID: 71754101

理论计算性质

• Acid pKa: 14.549425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4989666
• LogD (pH = 7.4): 1.6135254
• Log P: 1.6152616
• 摩尔折射率: 92.308 cm^3
• 极化性: 35.492878 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