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

• ChemBase编号: 217226
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)Nc2cnccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1cccnc1)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C23H24N2O5/c1-13-14(2)22(27)29-21-16-7-8-23(3,4)30-17(16)10-18(20(13)21)28-12-19(26)25-15-6-5-9-24-11-15/h5-6,9-11H,7-8,12H2,1-4H3,(H,25,26)
• InChIKey: MASKHUXEBQKXCA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273136
• PubChem CID: 8016637

理论计算性质

• Acid pKa: 11.7638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.011169
• LogD (pH = 7.4): 3.0387988
• Log P: 3.0391839
• 摩尔折射率: 112.2867 cm^3
• 极化性: 42.731686 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 4
• 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