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

• ChemBase ID: 216228
• Molecular Formular: C21H23NO7
• Molecular Mass: 401.40982
• Monoisotopic Mass: 401.14745208
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cc(ccc1OC)OC)(C)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C)OC
• InChI: InChI=1S/C21H23NO7/c1-21(2)10-16(24)20-15(23)8-13(9-18(20)29-21)28-11-19(25)22-14-7-12(26-3)5-6-17(14)27-4/h5-9,23H,10-11H2,1-4H3,(H,22,25)
• InChIKey: KAHHOXLFXCIORE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164272138
• PubChem CID: 8015928

CALCULATED PROPERTIES

• Acid pKa: 9.864048
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.794403
• LogD (pH = 7.4): 2.7929459
• Log P: 2.7944217
• Molar Refractivity: 105.8537 cm^3
• Polarizability: 40.395966 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds