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

• ChemBase ID: 218010
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cc(C(O)C)ccc1)(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(O)C)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H23NO6/c1-12(23)13-5-4-6-14(7-13)22-19(26)11-27-15-8-16(24)20-17(25)10-21(2,3)28-18(20)9-15/h4-9,12,23-24H,10-11H2,1-3H3,(H,22,26)
• InChIKey: HVFPEEXWRDHKFU-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-[3-(1-hydroxyethyl)phenyl]acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[3-(1-hydroxyethyl)phenyl]acetamide

Database IDs

• PubChem SID: 164273920
• PubChem CID: 16407996

CALCULATED PROPERTIES

• Molar Refractivity: 104.162 cm^3
• Polarizability: 39.626183 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.875446
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.7589712
• LogD (pH = 7.4): 2.7575502
• Log P: 2.7589893

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds