2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide

• ChemBase ID: 218530
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)N[C@H](Cc1ccccc1)CO)C
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)OC
• InChI: InChI=1S/C23H25NO6/c1-14-18(12-21(26)24-16(13-25)9-15-7-5-4-6-8-15)23(27)30-20-11-17(28-2)10-19(29-3)22(14)20/h4-8,10-11,16,25H,9,12-13H2,1-3H3,(H,24,26)/t16-/m1/s1
• InChIKey: NUKBPGRFOCFMHP-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• IUPAC Traditional name: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide

Database IDs

• PubChem SID: 164274440
• PubChem CID: 16408490

CALCULATED PROPERTIES

• Acid pKa: 14.41077
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0868218
• LogD (pH = 7.4): 2.0868218
• Log P: 2.0868218
• Molar Refractivity: 111.4295 cm^3
• Polarizability: 43.222973 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds