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

• ChemBase ID: 217676
• Molecular Formular: C25H22N2O4
• Molecular Mass: 414.45318
• Monoisotopic Mass: 414.15795719
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N(CCc1ncccc1)C)cc2)c1ccccc1
• Canonical SMILES: O=c1oc2cc(OCC(=O)N(CCc3ccccn3)C)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C25H22N2O4/c1-27(14-12-19-9-5-6-13-26-19)24(28)17-30-20-10-11-21-22(18-7-3-2-4-8-18)16-25(29)31-23(21)15-20/h2-11,13,15-16H,12,14,17H2,1H3
• InChIKey: XXHWSBQXAZAGQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273586
• PubChem CID: 16407674

CALCULATED PROPERTIES

• Acid pKa: 16.61426
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9585917
• LogD (pH = 7.4): 3.0019805
• Log P: 3.0025651
• Molar Refractivity: 125.8976 cm^3
• Polarizability: 45.067764 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds