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

• ChemBase编号: 218454
• 分子式: C27H24N2O5
• 平均质量: 456.48986
• 单一同位素质量: 456.16852188
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)Nc2cnccc2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(Nc1cccnc1)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C27H24N2O5/c1-27(2)11-10-19-21(34-27)14-22(32-16-23(30)29-18-9-6-12-28-15-18)25-20(13-24(31)33-26(19)25)17-7-4-3-5-8-17/h3-9,12-15H,10-11,16H2,1-2H3,(H,29,30)
• InChIKey: ONBCRNLYYDRLBY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274364
• PubChem CID: 16408417

理论计算性质

• Acid pKa: 11.763799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7494226
• LogD (pH = 7.4): 3.7770522
• Log P: 3.7774372
• 摩尔折射率: 137.2003 cm^3
• 极化性: 48.618187 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