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

• ChemBase ID: 403003
• Molecular Formular: C15H16F2N2O
• Molecular Mass: 278.2971464
• Monoisotopic Mass: 278.12306958
• SMILES: c12c(noc1CCN(C2)CCCF)c1cc(F)ccc1
• Canonical SMILES: FCCCN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C15H16F2N2O/c16-6-2-7-19-8-5-14-13(10-19)15(18-20-14)11-3-1-4-12(17)9-11/h1,3-4,9H,2,5-8,10H2
• InChIKey: SCJHGFJOBNOTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.081998035
• LogD (pH = 7.4): 1.6880285
• Log P: 2.4471033
• Molar Refractivity: 73.7864 cm^3
• Polarizability: 28.38099 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.21
• LOG S: -2.11
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3