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

• ChemBase ID: 216201
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1ccc(cc1)CCO)(C)C
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H23NO6/c1-21(2)11-17(25)20-16(24)9-15(10-18(20)28-21)27-12-19(26)22-14-5-3-13(4-6-14)7-8-23/h3-6,9-10,23-24H,7-8,11-12H2,1-2H3,(H,22,26)
• InChIKey: UITSZVKIKIGCDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272111
• PubChem CID: 8015915

CALCULATED PROPERTIES

• Acid pKa: 9.875638
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6310575
• LogD (pH = 7.4): 2.629637
• Log P: 2.6310756
• Molar Refractivity: 104.4982 cm^3
• Polarizability: 39.555313 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds