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

• ChemBase ID: 213439
• Molecular Formular: C24H20N2O4
• Molecular Mass: 400.4266
• Monoisotopic Mass: 400.14230713
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)NCc1ncccc1
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C24H20N2O4/c1-16-21(29-15-22(27)26-14-18-9-5-6-12-25-18)11-10-19-20(13-23(28)30-24(16)19)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,26,27)
• InChIKey: TWFNUBNWFMNQCU-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)acetamide
• IUPAC Traditional name: 2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]-N-(pyridin-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164269349
• PubChem CID: 4967301

CALCULATED PROPERTIES

• Acid pKa: 12.663096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0373166
• LogD (pH = 7.4): 3.0550642
• Log P: 3.0552976
• Molar Refractivity: 121.3427 cm^3
• Polarizability: 43.149837 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