2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-hydroxy-2-phenylethyl)acetamide

• ChemBase ID: 211801
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCC(c1ccccc1)O)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C22H23NO6/c1-13-16(11-20(25)23-12-17(24)14-7-5-4-6-8-14)22(26)29-19-10-15(27-2)9-18(28-3)21(13)19/h4-10,17,24H,11-12H2,1-3H3,(H,23,25)
• InChIKey: HAXYKRLPUFVSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-hydroxy-2-phenylethyl)acetamide
• IUPAC Traditional name: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-hydroxy-2-phenylethyl)acetamide

Database IDs

• PubChem SID: 164267711
• PubChem CID: 4839157

CALCULATED PROPERTIES

• Acid pKa: 13.966649
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7981607
• LogD (pH = 7.4): 1.7981606
• Log P: 1.7981607
• Molar Refractivity: 106.6745 cm^3
• Polarizability: 41.382004 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds