2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(pyridin-3-yl)acetamide

• ChemBase编号: 216488
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cnccc1)(C)C
• Canonical SMILES: O=C(Nc1cccnc1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C18H18N2O5/c1-18(2)8-14(22)17-13(21)6-12(7-15(17)25-18)24-10-16(23)20-11-4-3-5-19-9-11/h3-7,9,21H,8,10H2,1-2H3,(H,20,23)
• InChIKey: BAFQCNNJAQPFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(pyridin-3-yl)acetamide

登记号

• PubChem SID: 164272398
• PubChem CID: 8016146

理论计算性质

• Acid pKa: 9.870802
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8640589
• LogD (pH = 7.4): 1.8902707
• Log P: 1.8920918
• 摩尔折射率: 90.7704 cm^3
• 极化性: 34.445854 Å^3
• 极化表面积: 97.75 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