3-(3-fluorophenyl)-5-[(2E)-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 533691
• Molecular Formular: C21H19FN2O
• Molecular Mass: 334.3867632
• Monoisotopic Mass: 334.14814146
• SMILES: c12c(noc1CCN(C2)C/C=C/c1ccccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(C/C=C/c1ccccc1)CC2
• InChI: InChI=1S/C21H19FN2O/c22-18-10-4-9-17(14-18)21-19-15-24(13-11-20(19)25-23-21)12-5-8-16-6-2-1-3-7-16/h1-10,14H,11-13,15H2/b8-5+
• InChIKey: DJNAJNVCZZMYOL-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3606513
• LogD (pH = 7.4): 4.0594716
• Log P: 4.5205426
• Molar Refractivity: 99.252 cm^3
• Polarizability: 38.123226 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: 3.56
• LOG S: -3.67
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4