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

• ChemBase ID: 619033
• Molecular Formular: C17H15FN2OS
• Molecular Mass: 314.3772032
• Monoisotopic Mass: 314.08891233
• SMILES: c12c(noc1CCN(C2)Cc1cscc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1ccsc1
• InChI: InChI=1S/C17H15FN2OS/c18-15-4-2-1-3-13(15)17-14-10-20(7-5-16(14)21-19-17)9-12-6-8-22-11-12/h1-4,6,8,11H,5,7,9-10H2
• InChIKey: RGTCQYJXGUJOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-5-(thiophen-3-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-(2-fluorophenyl)-5-(thiophen-3-ylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(2-fluorophenyl)-5-(3-thienylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8825212
• LogD (pH = 7.4): 3.4325337
• Log P: 3.691069
• Molar Refractivity: 86.0392 cm^3
• Polarizability: 33.242172 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.93
• LOG S: -3.42
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3