N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methyl-2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 219730
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N(CC(c1ccc(cc1)O)O)C)cc2)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C(CN(C(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1)C)O
• InChI: InChI=1S/C26H23NO6/c1-27(14-23(29)18-7-9-19(28)10-8-18)25(30)16-32-20-11-12-21-24(13-20)33-15-22(26(21)31)17-5-3-2-4-6-17/h2-13,15,23,28-29H,14,16H2,1H3
• InChIKey: NNTGFFPEVLAJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methyl-2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methyl-2-[(4-oxo-3-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164275640
• PubChem CID: 16409622

CALCULATED PROPERTIES

• Acid pKa: 9.471597
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.0888166
• LogD (pH = 7.4): 3.0852168
• Log P: 3.0888627
• Molar Refractivity: 122.4596 cm^3
• Polarizability: 47.17812 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds