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

• ChemBase ID: 400468
• Molecular Formular: C15H15FN2O3
• Molecular Mass: 290.2896032
• Monoisotopic Mass: 290.10667057
• SMILES: c12c(noc1CCN(C2)C(=O)CCO)c1c(F)cccc1
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C15H15FN2O3/c16-12-4-2-1-3-10(12)15-11-9-18(14(20)6-8-19)7-5-13(11)21-17-15/h1-4,19H,5-9H2
• InChIKey: ZYSNTDPGFWSAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.771102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8328127
• LogD (pH = 7.4): 0.8328128
• Log P: 0.8328128
• Molar Refractivity: 74.9936 cm^3
• Polarizability: 29.104197 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -2.14
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3