N-[2-(4-hydroxyphenyl)ethyl]-2-[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 219488
• 分子式: C26H23NO5
• 平均质量: 429.46452
• 单一同位素质量: 429.15762284
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCCc1ccc(cc1)O)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C26H23NO5/c1-17-25(19-5-3-2-4-6-19)26(30)22-12-11-21(15-23(22)32-17)31-16-24(29)27-14-13-18-7-9-20(28)10-8-18/h2-12,15,28H,13-14,16H2,1H3,(H,27,29)
• InChIKey: SMRJTFZOPSSIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-2-[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-2-[(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164275398
• PubChem CID: 16409391

理论计算性质

• Acid pKa: 9.504583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9862127
• LogD (pH = 7.4): 3.982875
• Log P: 3.9862556
• 摩尔折射率: 122.1745 cm^3
• 极化性: 46.55515 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 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