2,2,2-trifluoro-N-{2-[(2-oxo-2H-chromen-3-yl)formamido]ethyl}acetamide

• ChemBase ID: 428001
• Molecular Formular: C14H11F3N2O4
• Molecular Mass: 328.2433496
• Monoisotopic Mass: 328.0670915
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NCCNC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NCCNC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C14H11F3N2O4/c15-14(16,17)13(22)19-6-5-18-11(20)9-7-8-3-1-2-4-10(8)23-12(9)21/h1-4,7H,5-6H2,(H,18,20)(H,19,22)
• InChIKey: AYVWAWJDVGTLQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-{2-[(2-oxo-2H-chromen-3-yl)formamido]ethyl}acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-{2-[(2-oxochromen-3-yl)formamido]ethyl}acetamide
• Synonyms: 2-oxo-N-{2-[(trifluoroacetyl)amino]ethyl}-2H-chromene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.940392
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.82471544
• LogD (pH = 7.4): 0.09915136
• Log P: 0.9415276
• Molar Refractivity: 72.7456 cm^3
• Polarizability: 26.880339 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.36
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4