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

• ChemBase ID: 216352
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1ccc(C(=O)C)cc1)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H21NO6/c1-12(23)13-4-6-14(7-5-13)22-19(26)11-27-15-8-16(24)20-17(25)10-21(2,3)28-18(20)9-15/h4-9,24H,10-11H2,1-3H3,(H,22,26)
• InChIKey: JWMOXJJCWPRKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272262
• PubChem CID: 8016036

CALCULATED PROPERTIES

• Acid pKa: 9.874928
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6673934
• LogD (pH = 7.4): 2.6659708
• Log P: 2.6674116
• Molar Refractivity: 103.3301 cm^3
• Polarizability: 39.069183 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds