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

• ChemBase ID: 400132
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c12c(noc1CCN(C2)Cc1ccc(cc1)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N2O4/c1-24-16-5-2-14(3-6-16)11-23-9-8-18-17(12-23)21(22-27-18)15-4-7-19-20(10-15)26-13-25-19/h2-7,10H,8-9,11-13H2,1H3
• InChIKey: KYTHIQYPXNCIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.2334871
• Molar Refractivity: 100.9471 cm^3
• Polarizability: 39.913464 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.187525
• LogD (pH = 7.4): 2.8467865

供应商提供(Chembridge)

• Log P: 3.43
• LOG S: -2.28
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0