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

• ChemBase ID: 842348
• Molecular Formular: C15H16N2O5S
• Molecular Mass: 336.36294
• Monoisotopic Mass: 336.07799262
• SMILES: c12c(noc2CCN(S(=O)(=O)CC)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H16N2O5S/c1-2-23(18,19)17-6-5-12-11(8-17)15(16-22-12)10-3-4-13-14(7-10)21-9-20-13/h3-4,7H,2,5-6,8-9H2,1H3
• InChIKey: FOWVHWJRFZXEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8976154
• LogD (pH = 7.4): 0.8976156
• Log P: 0.8976156
• Molar Refractivity: 82.6159 cm^3
• Polarizability: 33.56136 Å^3
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.17
• LOG S: -1.84
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 1