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

• ChemBase ID: 196001
• Molecular Formular: C25H21NO4
• Molecular Mass: 399.43854
• Monoisotopic Mass: 399.14705816
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCc1ccccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C25H21NO4/c27-24(26-14-13-18-7-3-1-4-8-18)17-29-20-11-12-21-22(19-9-5-2-6-10-19)16-25(28)30-23(21)15-20/h1-12,15-16H,13-14,17H2,(H,26,27)
• InChIKey: NZNRPQZDMPHJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251911
• PubChem CID: 1799847

CALCULATED PROPERTIES

• Acid pKa: 14.68175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.966738
• LogD (pH = 7.4): 3.966738
• Log P: 3.966738
• Molar Refractivity: 123.7356 cm^3
• Polarizability: 44.128227 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds