3-(2-fluorophenyl)-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 516477
• Molecular Formular: C19H17FN2O3S
• Molecular Mass: 372.4132832
• Monoisotopic Mass: 372.09439163
• SMILES: c12c(noc2CCN(C(=O)c2oc(cc2)CSC)C1)c1c(F)cccc1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C19H17FN2O3S/c1-26-11-12-6-7-17(24-12)19(23)22-9-8-16-14(10-22)18(21-25-16)13-4-2-3-5-15(13)20/h2-7H,8-11H2,1H3
• InChIKey: BSFFWCXGNPDGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-(2-fluorophenyl)-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(2-fluorophenyl)-5-{5-[(methylthio)methyl]-2-furoyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9625916
• LogD (pH = 7.4): 2.9625916
• Log P: 2.9625916
• Molar Refractivity: 99.1804 cm^3
• Polarizability: 37.78275 Å^3
• Polar Surface Area: 59.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -4.56
• Polar Surface Area: 59.48 Å^2
• Rotatable Bonds: 3