2-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}benzamide

• ChemBase ID: 214482
• Molecular Formular: C18H14N2O5
• Molecular Mass: 338.31416
• Monoisotopic Mass: 338.09027156
• SMILES: c1(c(NC(=O)COc2cc3oc(=O)ccc3cc2)cccc1)C(=O)N
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C18H14N2O5/c19-18(23)13-3-1-2-4-14(13)20-16(21)10-24-12-7-5-11-6-8-17(22)25-15(11)9-12/h1-9H,10H2,(H2,19,23)(H,20,21)
• InChIKey: XCHCPCWJVRGINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}benzamide
• IUPAC Traditional name: 2-{2-[(2-oxochromen-7-yl)oxy]acetamido}benzamide

Database IDs

• PubChem SID: 164270392
• PubChem CID: 4967670

CALCULATED PROPERTIES

• Acid pKa: 11.722765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0386136
• LogD (pH = 7.4): 2.0385942
• Log P: 2.0386138
• Molar Refractivity: 91.4521 cm^3
• Polarizability: 33.72833 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds