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

• ChemBase ID: 212341
• Molecular Formular: C25H22N2O4
• Molecular Mass: 414.45318
• Monoisotopic Mass: 414.15795719
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(C(=O)NCc1ncccc1)C
• Canonical SMILES: O=c1oc2c(C)c(ccc2c(c1)c1ccccc1)OC(C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C25H22N2O4/c1-16-22(30-17(2)25(29)27-15-19-10-6-7-13-26-19)12-11-20-21(14-23(28)31-24(16)20)18-8-4-3-5-9-18/h3-14,17H,15H2,1-2H3,(H,27,29)
• InChIKey: DSDWDNRZNKHQMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268251
• PubChem CID: 4964700

CALCULATED PROPERTIES

• Acid pKa: 12.645947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.606081
• LogD (pH = 7.4): 3.6238282
• Log P: 3.6240618
• Molar Refractivity: 125.8366 cm^3
• Polarizability: 44.991024 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