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

• ChemBase ID: 660753
• Molecular Formular: C17H14FN3O3S
• Molecular Mass: 359.3747632
• Monoisotopic Mass: 359.07399054
• SMILES: S(=O)(=O)(N1Cc2c(noc2CC1)c1c(F)cccc1)c1cnccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C17H14FN3O3S/c18-15-6-2-1-5-13(15)17-14-11-21(9-7-16(14)24-20-17)25(22,23)12-4-3-8-19-10-12/h1-6,8,10H,7,9,11H2
• InChIKey: ADQVEDBBHFOMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]sulfonyl}pyridine
• IUPAC Traditional name: 3-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-ylsulfonyl]pyridine
• Synonyms: 3-(2-fluorophenyl)-5-(3-pyridinylsulfonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8049257
• LogD (pH = 7.4): 1.8049405
• Log P: 1.8049406
• Molar Refractivity: 90.1851 cm^3
• Polarizability: 35.727123 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.06
• LOG S: -2.78
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 2