N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase编号: 221071
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)NCCc2ccc(cc2)O)cc1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccc(cc1)OCC(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C26H23NO6/c1-31-23-4-2-3-19-15-22(26(30)33-25(19)23)18-7-11-21(12-8-18)32-16-24(29)27-14-13-17-5-9-20(28)10-6-17/h2-12,15,28H,13-14,16H2,1H3,(H,27,29)
• InChIKey: FELRFQSPJXFGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(8-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

登记号

• PubChem SID: 164276981
• PubChem CID: 42507195

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: 47.327194 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