N-{2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}methanesulfonamide

• ChemBase ID: 451371
• Molecular Formular: C15H15F2N3O4S
• Molecular Mass: 371.3591064
• Monoisotopic Mass: 371.07513342
• SMILES: c12c(noc1CCN(C2)C(=O)CNS(=O)(=O)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)CNS(=O)(=O)C
• InChI: InChI=1S/C15H15F2N3O4S/c1-25(22,23)18-7-14(21)20-5-4-13-10(8-20)15(19-24-13)9-2-3-11(16)12(17)6-9/h2-3,6,18H,4-5,7-8H2,1H3
• InChIKey: BAJRORYYQOSBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}methanesulfonamide
• Synonyms: N-{2-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.960775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05450794
• LogD (pH = 7.4): -0.055550616
• Log P: -0.054494385
• Molar Refractivity: 85.2129 cm^3
• Polarizability: 33.639126 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -3.19
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3