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

• ChemBase编号: 219312
• 分子式: C27H25NO7
• 平均质量: 475.4899
• 单一同位素质量: 475.16310215
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NCCc1ccc(cc1)O)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)OCC(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C27H25NO7/c1-32-23-10-5-18(13-25(23)33-2)22-15-35-24-14-20(8-9-21(24)27(22)31)34-16-26(30)28-12-11-17-3-6-19(29)7-4-17/h3-10,13-15,29H,11-12,16H2,1-2H3,(H,28,30)
• InChIKey: JQTFLMKWAWYIKS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275222
• PubChem CID: 16409221

理论计算性质

• Acid pKa: 9.504582
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.4687977
• LogD (pH = 7.4): 3.4654598
• Log P: 3.4688404
• 摩尔折射率: 129.2818 cm^3
• 极化性: 49.76783 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 9
• 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