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

• ChemBase ID: 589013
• Molecular Formular: C21H18N2O6
• Molecular Mass: 394.37742
• Monoisotopic Mass: 394.11648631
• SMILES: c12c(noc2CCN(C(=O)c2c(cc(cc2)OC)O)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18N2O6/c1-26-13-3-4-14(16(24)9-13)21(25)23-7-6-17-15(10-23)20(22-29-17)12-2-5-18-19(8-12)28-11-27-18/h2-5,8-9,24H,6-7,10-11H2,1H3
• InChIKey: VIEIYKSICCJOAK-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]pyridine-5-carbonyl]-5-methoxyphenol
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methoxyphenol
• Synonyms: 2-{[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-5-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.0862055
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9354012
• LogD (pH = 7.4): 2.855866
• Log P: 2.9365175
• Molar Refractivity: 103.2571 cm^3
• Polarizability: 40.09971 Å^3
• Polar Surface Area: 94.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.3
• LOG S: -3.46
• Polar Surface Area: 94.26 Å^2
• Rotatable Bonds: 3