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

• ChemBase ID: 775689
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: c12c(noc1CCN(C2)C(CO)CO)c1cc2c(OCO2)cc1
• Canonical SMILES: OCC(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)CO
• InChI: InChI=1S/C16H18N2O5/c19-7-11(8-20)18-4-3-13-12(6-18)16(17-23-13)10-1-2-14-15(5-10)22-9-21-14/h1-2,5,11,19-20H,3-4,6-9H2
• InChIKey: HRWKCVAQPNBHNN-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]propane-1,3-diol
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,3-diol
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737859
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6390251
• LogD (pH = 7.4): -0.004258539
• Log P: 0.34624836
• Molar Refractivity: 82.1261 cm^3
• Polarizability: 32.754818 Å^3
• Polar Surface Area: 88.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.41
• LOG S: -1.72
• Polar Surface Area: 88.19 Å^2
• Rotatable Bonds: 4