3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanoic acid

• ChemBase ID: 836712
• Molecular Formular: C15H15FN2O3
• Molecular Mass: 290.2896032
• Monoisotopic Mass: 290.10667057
• SMILES: c12c(noc1CCN(C2)CCC(=O)O)c1c(F)cccc1
• Canonical SMILES: OC(=O)CCN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C15H15FN2O3/c16-12-4-2-1-3-10(12)15-11-9-18(8-6-14(19)20)7-5-13(11)21-17-15/h1-4H,5-9H2,(H,19,20)
• InChIKey: DZSQYDMYTMXXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanoic acid
• Synonyms: 3-[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.636928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79852384
• LogD (pH = 7.4): -0.8748795
• Log P: -0.7976665
• Molar Refractivity: 75.1048 cm^3
• Polarizability: 29.231344 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -5.01
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4