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

• ChemBase ID: 818141
• Molecular Formular: C19H18FN3O
• Molecular Mass: 323.3641232
• Monoisotopic Mass: 323.14339043
• SMILES: c12c(noc1CCN(C2)Cc1ncccc1C)c1c(F)cccc1
• Canonical SMILES: Cc1cccnc1CN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C19H18FN3O/c1-13-5-4-9-21-17(13)12-23-10-8-18-15(11-23)19(22-24-18)14-6-2-3-7-16(14)20/h2-7,9H,8,10-12H2,1H3
• InChIKey: CWKMULDQOWLZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-methylpyridine
• IUPAC Traditional name: 2-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-methylpyridine
• Synonyms: 3-(2-fluorophenyl)-5-[(3-methylpyridin-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): 2.233798
• LogD (pH = 7.4): 3.234407
• Log P: 3.2878478
• Molar Refractivity: 91.2955 cm^3
• Polarizability: 35.45779 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -1.33
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3