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

• ChemBase ID: 216838
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H23NO6/c1-21(2)10-17(24)20-16(23)8-15(9-18(20)28-21)27-12-19(25)22-11-13-4-6-14(26-3)7-5-13/h4-9,23H,10-12H2,1-3H3,(H,22,25)
• InChIKey: IFOWDUKXBPRLIK-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-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[(4-methoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164272748
• PubChem CID: 8016382

CALCULATED PROPERTIES

• Acid pKa: 9.876336
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6589794
• LogD (pH = 7.4): 2.6575613
• Log P: 2.6589975
• Molar Refractivity: 102.4447 cm^3
• Polarizability: 39.69575 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds