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

• ChemBase编号: 213906
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C25H27NO6/c1-15-12-22(29)31-24-18-8-10-25(2,3)32-19(18)13-20(23(15)24)30-14-21(28)26-17-6-4-16(5-7-17)9-11-27/h4-7,12-13,27H,8-11,14H2,1-3H3,(H,26,28)
• InChIKey: KCJBAOYPSIGKFG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269816
• PubChem CID: 4869127

理论计算性质

• Acid pKa: 12.636533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3826172
• LogD (pH = 7.4): 3.3826146
• Log P: 3.3826172
• 摩尔折射率: 121.6574 cm^3
• 极化性: 46.010277 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