N-(3,5-dimethoxyphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 195781
• Molecular Formular: C25H21NO6
• Molecular Mass: 431.43734
• Monoisotopic Mass: 431.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1cc(cc(c1)OC)OC)cc2)c1ccccc1
• Canonical SMILES: COc1cc(NC(=O)COc2ccc3c(c2)oc(=O)cc3c2ccccc2)cc(c1)OC
• InChI: InChI=1S/C25H21NO6/c1-29-19-10-17(11-20(12-19)30-2)26-24(27)15-31-18-8-9-21-22(16-6-4-3-5-7-16)14-25(28)32-23(21)13-18/h3-14H,15H2,1-2H3,(H,26,27)
• InChIKey: MDCZRKRPUWRYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164251691
• PubChem CID: 1799369

CALCULATED PROPERTIES

• Acid pKa: 12.237003
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6558294
• LogD (pH = 7.4): 3.6558235
• Log P: 3.6558297
• Molar Refractivity: 128.8528 cm^3
• Polarizability: 45.474392 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds