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

• ChemBase ID: 367208
• Molecular Formular: C21H21FN2O
• Molecular Mass: 336.4026432
• Monoisotopic Mass: 336.16379152
• SMILES: c12c(noc1CCN(C2)CCCF)c1ccc(cc1)c1ccccc1
• Canonical SMILES: FCCCN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H21FN2O/c22-12-4-13-24-14-11-20-19(15-24)21(23-25-20)18-9-7-17(8-10-18)16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2
• InChIKey: GLOSDOSGDPTKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3183814
• LogD (pH = 7.4): 3.0925097
• Log P: 3.9516268
• Molar Refractivity: 98.7062 cm^3
• Polarizability: 39.699863 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.84
• LOG S: -3.92