3-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 328973
• Molecular Formular: C16H18F2N2O2
• Molecular Mass: 308.3231264
• Monoisotopic Mass: 308.13363427
• SMILES: c12c(noc1CCN(C2)C(COC)C)c1cc(c(cc1)F)F
• Canonical SMILES: COCC(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C16H18F2N2O2/c1-10(9-21-2)20-6-5-15-12(8-20)16(19-22-15)11-3-4-13(17)14(18)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3
• InChIKey: MIJQGJQZJPCVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(3,4-difluorophenyl)-5-(2-methoxy-1-methylethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3540101
• LogD (pH = 7.4): 2.0992625
• Log P: 2.6984553
• Molar Refractivity: 79.9995 cm^3
• Polarizability: 30.906605 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -2.46
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3