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

• ChemBase ID: 217849
• Molecular Formular: C21H22N2O6
• Molecular Mass: 398.40918
• Monoisotopic Mass: 398.14778643
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cc(NC(=O)C)ccc1)(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H22N2O6/c1-12(24)22-13-5-4-6-14(7-13)23-19(27)11-28-15-8-16(25)20-17(26)10-21(2,3)29-18(20)9-15/h4-9,25H,10-11H2,1-3H3,(H,22,24)(H,23,27)
• InChIKey: JRVVZZDSDFYEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273759
• PubChem CID: 16407840

CALCULATED PROPERTIES

• Acid pKa: 9.8752775
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.3474565
• LogD (pH = 7.4): 2.3460348
• Log P: 2.3474746
• Molar Refractivity: 107.7903 cm^3
• Polarizability: 40.230045 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds