N-(2-hydroxy-2-phenylethyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamide

• ChemBase ID: 211413
• Molecular Formular: C26H23NO5
• Molecular Mass: 429.46452
• Monoisotopic Mass: 429.15762284
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCC(c1ccccc1)O)C)cc2)c1ccccc1
• Canonical SMILES: O=c1oc2cc(ccc2c(c1)c1ccccc1)OC(C(=O)NCC(c1ccccc1)O)C
• InChI: InChI=1S/C26H23NO5/c1-17(26(30)27-16-23(28)19-10-6-3-7-11-19)31-20-12-13-21-22(18-8-4-2-5-9-18)15-25(29)32-24(21)14-20/h2-15,17,23,28H,16H2,1H3,(H,27,30)
• InChIKey: SZMPKPFIHMELAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-phenylethyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamide
• IUPAC Traditional name: N-(2-hydroxy-2-phenylethyl)-2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanamide

Database IDs

• PubChem SID: 164267323
• PubChem CID: 4838288

CALCULATED PROPERTIES

• Acid pKa: 13.347176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.616506
• LogD (pH = 7.4): 3.6165056
• Log P: 3.616506
• Molar Refractivity: 129.437 cm^3
• Polarizability: 46.582115 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds