2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 213295
• Molecular Formular: C25H22N2O4
• Molecular Mass: 414.45318
• Monoisotopic Mass: 414.15795719
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(C(=O)NCc1cnccc1)C
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(C)c(cc2)OC(C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C25H22N2O4/c1-16-22(30-17(2)25(29)27-15-18-7-6-12-26-14-18)11-10-20-21(13-23(28)31-24(16)20)19-8-4-3-5-9-19/h3-14,17H,15H2,1-2H3,(H,27,29)
• InChIKey: GJSWNAGNLOEZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide

Database IDs

• PubChem SID: 164269205
• PubChem CID: 4966984

CALCULATED PROPERTIES

• Acid pKa: 13.390949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4700522
• LogD (pH = 7.4): 3.541576
• Log P: 3.54259
• Molar Refractivity: 126.3588 cm^3
• Polarizability: 44.990177 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds