1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,2,3-trimethylbut-3-en-1-one

• ChemBase ID: 760046
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: c12c(noc2CCN(C(=O)C(C(=C)C)(C)C)C1)c1c(F)cccc1
• Canonical SMILES: CC(=C)C(C(=O)N1CCc2c(C1)c(no2)c1ccccc1F)(C)C
• InChI: InChI=1S/C19H21FN2O2/c1-12(2)19(3,4)18(23)22-10-9-16-14(11-22)17(21-24-16)13-7-5-6-8-15(13)20/h5-8H,1,9-11H2,2-4H3
• InChIKey: JYUQQNGXCLWSBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,2,3-trimethylbut-3-en-1-one
• IUPAC Traditional name: 1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,2,3-trimethylbut-3-en-1-one
• Synonyms: 3-(2-fluorophenyl)-5-(2,2,3-trimethylbut-3-enoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5965261
• LogD (pH = 7.4): 3.5965264
• Log P: 3.5965264
• Molar Refractivity: 91.2215 cm^3
• Polarizability: 35.56692 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.67
• LOG S: -4.73
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3