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

• ChemBase编号: 217045
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1cnccc1
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)Nc1cccnc1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C23H24N2O5/c1-4-14-10-20(27)29-22-16-7-8-23(2,3)30-17(16)11-18(21(14)22)28-13-19(26)25-15-6-5-9-24-12-15/h5-6,9-12H,4,7-8,13H2,1-3H3,(H,25,26)
• InChIKey: HYTBGBFBMYXFFD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272955
• PubChem CID: 8016502

理论计算性质

• Acid pKa: 11.7638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.060187
• LogD (pH = 7.4): 3.087817
• Log P: 3.088202
• 摩尔折射率: 112.5306 cm^3
• 极化性: 42.731804 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 5
• 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