N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase编号: 220869
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)c1ccc(OCC(=O)NCCc2ccc(cc2)O)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)c1ccc(cc1)OCC(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C26H23NO6/c1-31-22-10-11-24-19(14-22)15-23(26(30)33-24)18-4-8-21(9-5-18)32-16-25(29)27-13-12-17-2-6-20(28)7-3-17/h2-11,14-15,28H,12-13,16H2,1H3,(H,27,29)
• InChIKey: SXYRBGWZBFRWQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(6-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

登记号

• PubChem SID: 164276779
• PubChem CID: 42506949

理论计算性质

• Acid pKa: 9.504584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7403479
• LogD (pH = 7.4): 3.7370102
• Log P: 3.7403905
• 摩尔折射率: 123.0791 cm^3
• 极化性: 47.324642 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8
• 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