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

• ChemBase ID: 637255
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c12c(noc1CCN(C2)C(CO)C)c1cc(OC)ccc1
• Canonical SMILES: OCC(N1CCc2c(C1)c(no2)c1cccc(c1)OC)C
• InChI: InChI=1S/C16H20N2O3/c1-11(10-19)18-7-6-15-14(9-18)16(17-21-15)12-4-3-5-13(8-12)20-2/h3-5,8,11,19H,6-7,9-10H2,1-2H3
• InChIKey: XYSMZJJVBBONTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8329676
• LogD (pH = 7.4): 0.92851126
• Log P: 1.6122535
• Molar Refractivity: 81.2787 cm^3
• Polarizability: 32.163254 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -1.68
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 3