2-{[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamide

• ChemBase编号: 223857
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N
• InChI: InChI=1S/C20H19NO6/c1-11-14-6-5-13(26-10-18(21)22)9-16(14)27-20(23)19(11)12-4-7-15(24-2)17(8-12)25-3/h4-9H,10H2,1-3H3,(H2,21,22)
• InChIKey: GJOLNMWATQIKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamide
• IUPAC传统名: 2-{[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxy}acetamide

登记号

• PubChem SID: 164279767
• PubChem CID: 7198281

理论计算性质

• Acid pKa: 14.946925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9488689
• LogD (pH = 7.4): 1.9488689
• Log P: 1.9488689
• 摩尔折射率: 97.5791 cm^3
• 极化性: 37.83055 Å^3
• 极化表面积: 97.08 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