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

• ChemBase ID: 518194
• Molecular Formular: C20H17FN4OS
• Molecular Mass: 380.4385832
• Monoisotopic Mass: 380.1107104
• SMILES: c12c(noc1CCN(C2)Cc1n(c2nccs2)ccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C20H17FN4OS/c21-17-6-2-1-5-15(17)19-16-13-24(10-7-18(16)26-23-19)12-14-4-3-9-25(14)20-22-8-11-27-20/h1-6,8-9,11H,7,10,12-13H2
• InChIKey: XNKKDFLNLGBFSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6753697
• LogD (pH = 7.4): 4.0038013
• Log P: 4.1351895
• Molar Refractivity: 113.245 cm^3
• Polarizability: 39.686806 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.83
• LOG S: -3.94
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4