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

• ChemBase ID: 474783
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: c12c(noc1CCN(C2)C1CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1CC(C1)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H18N2O3/c1-2-12(3-1)19-7-6-14-13(9-19)17(18-22-14)11-4-5-15-16(8-11)21-10-20-15/h4-5,8,12H,1-3,6-7,9-10H2
• InChIKey: SQVQWNNZVAIBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13096586
• LogD (pH = 7.4): 1.6413558
• Log P: 2.5768185
• Molar Refractivity: 81.6835 cm^3
• Polarizability: 32.599865 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.34
• LOG S: -2.01
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 2