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

• ChemBase ID: 195415
• Molecular Formular: C25H21NO6
• Molecular Mass: 431.43734
• Monoisotopic Mass: 431.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1cc(c(cc1)OC)OC)cc2)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C25H21NO6/c1-29-21-11-8-17(12-23(21)30-2)26-24(27)15-31-18-9-10-19-20(16-6-4-3-5-7-16)14-25(28)32-22(19)13-18/h3-14H,15H2,1-2H3,(H,26,27)
• InChIKey: HMFYPJXIGQQTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251325
• PubChem CID: 1748913

CALCULATED PROPERTIES

• Acid pKa: 12.610123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6558297
• LogD (pH = 7.4): 3.655827
• Log P: 3.6558297
• Molar Refractivity: 128.8528 cm^3
• Polarizability: 45.475136 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