N-[2-(4-hydroxyphenyl)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 219327
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCc2ccc(cc2)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C26H29NO6/c1-15-16(2)25(30)32-24-19-9-11-26(3,4)33-20(19)13-21(23(15)24)31-14-22(29)27-12-10-17-5-7-18(28)8-6-17/h5-8,13,28H,9-12,14H2,1-4H3,(H,27,29)
• InChIKey: DKKDHPCNJIJMAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164275237
• PubChem CID: 16409235

理论计算性质

• Acid pKa: 9.504585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9488142
• LogD (pH = 7.4): 3.9454765
• Log P: 3.9488568
• 摩尔折射率: 124.2337 cm^3
• 极化性: 47.92121 Å^3
• 极化表面积: 94.09 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