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

• ChemBase ID: 218046
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCC(c1ccccc1)O)(C)C
• Canonical SMILES: O=C(NCC(c1ccccc1)O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H23NO6/c1-21(2)10-16(24)20-15(23)8-14(9-18(20)28-21)27-12-19(26)22-11-17(25)13-6-4-3-5-7-13/h3-9,17,23,25H,10-12H2,1-2H3,(H,22,26)
• InChIKey: QLSPZAHGVGBELQ-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-(2-hydroxy-2-phenylethyl)acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(2-hydroxy-2-phenylethyl)acetamide

Database IDs

• PubChem SID: 164273956
• PubChem CID: 16408028

CALCULATED PROPERTIES

• Acid pKa: 9.876286
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.1863158
• LogD (pH = 7.4): 2.1848974
• Log P: 2.186334
• Molar Refractivity: 101.944 cm^3
• Polarizability: 39.63944 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