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

• ChemBase ID: 473379
• Molecular Formular: C18H22FN3O2
• Molecular Mass: 331.3845832
• Monoisotopic Mass: 331.16960518
• SMILES: c12c(noc1CCN(C2)CC(=O)NC(C)(C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O2/c1-18(2,3)20-16(23)11-22-8-7-15-14(10-22)17(21-24-15)12-5-4-6-13(19)9-12/h4-6,9H,7-8,10-11H2,1-3H3,(H,20,23)
• InChIKey: QUKINNMRCOIGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3896475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9515335
• LogD (pH = 7.4): 2.062871
• Log P: 2.1348302
• Molar Refractivity: 90.9299 cm^3
• Polarizability: 35.415897 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.6
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4