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

• ChemBase ID: 709315
• Molecular Formular: C16H16FN3O3
• Molecular Mass: 317.3149432
• Monoisotopic Mass: 317.11756961
• SMILES: c12c(noc1CCN(C2)CC1OC(=O)NC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCC(O1)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C16H16FN3O3/c17-11-3-1-2-10(6-11)15-13-9-20(5-4-14(13)23-19-15)8-12-7-18-16(21)22-12/h1-3,6,12H,4-5,7-9H2,(H,18,21)
• InChIKey: WQDSWFXWJRNFKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-oxazolidin-2-one
• Synonyms: 5-{[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.558563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25398704
• LogD (pH = 7.4): 1.374035
• Log P: 1.7155498
• Molar Refractivity: 81.0392 cm^3
• Polarizability: 31.739851 Å^3
• Polar Surface Area: 67.6 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: 1.26
• LOG S: -1.58
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 3