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

• ChemBase ID: 539319
• Molecular Formular: C16H13F2N3OS
• Molecular Mass: 333.3557264
• Monoisotopic Mass: 333.07473949
• SMILES: c12c(noc1CCN(C2)Cc1nccs1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)Cc1nccs1
• InChI: InChI=1S/C16H13F2N3OS/c17-12-2-1-10(7-13(12)18)16-11-8-21(5-3-14(11)22-20-16)9-15-19-4-6-23-15/h1-2,4,6-7H,3,5,8-9H2
• InChIKey: VVNDEXYQZVUFEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0432446
• LogD (pH = 7.4): 2.761212
• Log P: 2.785288
• Molar Refractivity: 83.6852 cm^3
• Polarizability: 32.094376 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: 2.7
• LOG S: -3.1
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3