N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase ID: 218925
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)N[C@@H](Cc1ccccc1)CO)C)c1ccccc1
• Canonical SMILES: OC[C@@H](NC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C)Cc1ccccc1
• InChI: InChI=1S/C26H23NO4/c1-17-23(29)21-13-8-14-22(25(21)31-24(17)19-11-6-3-7-12-19)26(30)27-20(16-28)15-18-9-4-2-5-10-18/h2-14,20,28H,15-16H2,1H3,(H,27,30)/t20-/m0/s1
• InChIKey: UDRQGEBQEXMYQZ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

Database IDs

• PubChem SID: 164274835
• PubChem CID: 16408865

CALCULATED PROPERTIES

• Acid pKa: 13.562936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8200512
• LogD (pH = 7.4): 3.820051
• Log P: 3.8200514
• Molar Refractivity: 120.6335 cm^3
• Polarizability: 45.679577 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds