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

• ChemBase ID: 833745
• Molecular Formular: C19H16FN3O2S
• Molecular Mass: 369.4126432
• Monoisotopic Mass: 369.09472599
• SMILES: c12c(noc2CCN(C(=O)c2c(nccc2)SC)C1)c1c(F)cccc1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C19H16FN3O2S/c1-26-18-13(6-4-9-21-18)19(24)23-10-8-16-14(11-23)17(22-25-16)12-5-2-3-7-15(12)20/h2-7,9H,8,10-11H2,1H3
• InChIKey: YTLLBCISOTVGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.27195
• LogD (pH = 7.4): 3.2722213
• Log P: 3.272225
• Molar Refractivity: 100.178 cm^3
• Polarizability: 38.15817 Å^3
• Polar Surface Area: 59.23 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: 3.15
• LOG S: -4.75
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 2