2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,N-dimethylacetamide

• ChemBase ID: 396503
• Molecular Formular: C16H18FN3O2
• Molecular Mass: 303.3314232
• Monoisotopic Mass: 303.13830505
• SMILES: c12c(noc1CCN(C2)CC(=O)N(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)CC(=O)N(C)C
• InChI: InChI=1S/C16H18FN3O2/c1-19(2)15(21)10-20-7-6-14-13(9-20)16(18-22-14)11-4-3-5-12(17)8-11/h3-5,8H,6-7,9-10H2,1-2H3
• InChIKey: WMROKSANMNCLGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,N-dimethylacetamide
• Synonyms: 2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.10090666
• LogD (pH = 7.4): 1.2291821
• Log P: 1.3045466
• Molar Refractivity: 82.021 cm^3
• Polarizability: 31.739742 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -2.16
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3