2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-ol

• ChemBase ID: 482895
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: c12c(noc1CCN(C2)CCO)c1cc2c(OCO2)cc1
• Canonical SMILES: OCCN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H16N2O4/c18-6-5-17-4-3-12-11(8-17)15(16-21-12)10-1-2-13-14(7-10)20-9-19-13/h1-2,7,18H,3-6,8-9H2
• InChIKey: WRKCTBDTZIXHML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanol
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592579
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.137352
• LogD (pH = 7.4): 0.546519
• Log P: 0.9765833
• Molar Refractivity: 76.1636 cm^3
• Polarizability: 30.27532 Å^3
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.18
• LOG S: -1.3
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 3