7-fluoro-3-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 319604
• Molecular Formular: C17H12F4N2O2
• Molecular Mass: 352.2829928
• Monoisotopic Mass: 352.08349051
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C17H12F4N2O2/c1-9-10-5-4-6-11(18)14(10)25-13(9)16(24)23-15(17(19,20)21)12-7-2-3-8-22-12/h2-8,15H,1H3,(H,23,24)
• InChIKey: FVKORKLOGDBLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-fluoro-3-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• Synonyms: 7-fluoro-3-methyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.18746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5291588
• LogD (pH = 7.4): 3.4803755
• Log P: 3.538135
• Molar Refractivity: 81.1382 cm^3
• Polarizability: 30.707218 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -5.83
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3