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

• ChemBase ID: 511859
• Molecular Formular: C20H19F2N3O
• Molecular Mass: 355.3811664
• Monoisotopic Mass: 355.14961868
• SMILES: c12c(noc1CCN(C2)Cc1ncc(cc1)CC)c1cc(c(cc1)F)F
• Canonical SMILES: CCc1ccc(nc1)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H19F2N3O/c1-2-13-3-5-15(23-10-13)11-25-8-7-19-16(12-25)20(24-26-19)14-4-6-17(21)18(22)9-14/h3-6,9-10H,2,7-8,11-12H2,1H3
• InChIKey: AZTDPAZOMZVUBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-ethylpyridine
• IUPAC Traditional name: 2-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-ethylpyridine
• Synonyms: 3-(3,4-difluorophenyl)-5-[(5-ethylpyridin-2-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8962352
• LogD (pH = 7.4): 3.830581
• Log P: 3.8751183
• Molar Refractivity: 96.1129 cm^3
• Polarizability: 36.95211 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -1.47
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4