2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 218648
• 分子式: C23H18N2O5
• 平均质量: 402.39942
• 单一同位素质量: 402.12157169
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCc1cnccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1cccnc1)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C23H18N2O5/c26-18-9-17(29-14-22(28)25-13-15-5-4-8-24-12-15)10-21-23(18)19(27)11-20(30-21)16-6-2-1-3-7-16/h1-12,26H,13-14H2,(H,25,28)
• InChIKey: IQCYILGQRPSDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide

登记号

• PubChem SID: 164274558
• PubChem CID: 16408601

理论计算性质

• Acid pKa: 8.548792
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.484743
• LogD (pH = 7.4): 2.5271096
• Log P: 2.557666
• 摩尔折射率: 110.6745 cm^3
• 极化性: 41.98435 Å^3
• 极化表面积: 97.75 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