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

• ChemBase ID: 522236
• Molecular Formular: C18H17FN4O3
• Molecular Mass: 356.3509832
• Monoisotopic Mass: 356.12846864
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1noc(c1)C)c1cc(F)ccc1
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C18H17FN4O3/c1-11-7-16(21-25-11)20-17(24)10-23-6-5-15-14(9-23)18(22-26-15)12-3-2-4-13(19)8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H,20,21,24)
• InChIKey: WWINMPQEWKCLBJ-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-(5-methyl-1,2-oxazol-3-yl)acetamide
• IUPAC Traditional name: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• Synonyms: 2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-(5-methylisoxazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.057159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8372327
• LogD (pH = 7.4): 2.248088
• Log P: 2.2570033
• Molar Refractivity: 95.5879 cm^3
• Polarizability: 35.435764 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.26
• LOG S: -2.87
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 4