2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 194826
• Molecular Formular: C17H13NO4
• Molecular Mass: 295.28942
• Monoisotopic Mass: 295.0844579
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N)cc2)c1ccccc1
• Canonical SMILES: NC(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C17H13NO4/c18-16(19)10-21-12-6-7-13-15(8-12)22-9-14(17(13)20)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,19)
• InChIKey: DXTBEJLHXKPXFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: 2-[(4-oxo-3-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164250736
• PubChem CID: 906958

CALCULATED PROPERTIES

• Acid pKa: 14.712315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8509378
• LogD (pH = 7.4): 1.8509378
• Log P: 1.8509377
• Molar Refractivity: 80.1102 cm^3
• Polarizability: 30.840092 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds