2-[3-(7-methoxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanamido]benzamide

• ChemBase ID: 220660
• Molecular Formular: C26H22N2O5
• Molecular Mass: 442.46328
• Monoisotopic Mass: 442.15287181
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)CCC(=O)Nc1c(C(=O)N)cccc1)OC)c1ccccc1
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1ccccc1C(=O)N)c1ccccc1
• InChI: InChI=1S/C26H22N2O5/c1-32-22-15-23-20(19(14-25(30)33-23)16-7-3-2-4-8-16)13-17(22)11-12-24(29)28-21-10-6-5-9-18(21)26(27)31/h2-10,13-15H,11-12H2,1H3,(H2,27,31)(H,28,29)
• InChIKey: ULNZMIYYXZVYFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(7-methoxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanamido]benzamide
• IUPAC Traditional name: 2-[3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)propanamido]benzamide

Database IDs

• PubChem SID: 164276570
• PubChem CID: 42506674

CALCULATED PROPERTIES

• Acid pKa: 12.634156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.076146
• LogD (pH = 7.4): 4.0761437
• Log P: 4.076146
• Molar Refractivity: 134.8288 cm^3
• Polarizability: 46.95013 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds