N-(3,4-difluorophenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 195614
• Molecular Formular: C18H13F2NO4
• Molecular Mass: 345.2969264
• Monoisotopic Mass: 345.08126434
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc(c(cc1)F)F)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)F)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H13F2NO4/c1-10-6-18(23)25-16-8-12(3-4-13(10)16)24-9-17(22)21-11-2-5-14(19)15(20)7-11/h2-8H,9H2,1H3,(H,21,22)
• InChIKey: RAAJGPDHIGQACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(3,4-difluorophenyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164251524
• PubChem CID: 907186

CALCULATED PROPERTIES

• Acid pKa: 12.467313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.122772
• LogD (pH = 7.4): 3.1227684
• Log P: 3.122772
• Molar Refractivity: 87.0885 cm^3
• Polarizability: 32.1392 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds