2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 333491
• Molecular Formular: C12H9NO6
• Molecular Mass: 263.20296
• Monoisotopic Mass: 263.04298701
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H9NO6/c14-12(15)8-4-17-11(13-8)5-16-7-1-2-9-10(3-7)19-6-18-9/h1-4H,5-6H2,(H,14,15)
• InChIKey: VERKZAAEHJMDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9229705
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3617907
• LogD (pH = 7.4): -1.9798003
• Log P: 1.2217722
• Molar Refractivity: 59.8213 cm^3
• Polarizability: 23.424314 Å^3
• Polar Surface Area: 91.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.96
• LOG S: -1.94
• Polar Surface Area: 91.02 Å^2
• Rotatable Bonds: 4