2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(2-ethoxyethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 691872
• Molecular Formular: C16H18N2O6
• Molecular Mass: 334.32392
• Monoisotopic Mass: 334.11648631
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCCOCC
• Canonical SMILES: CCOCCNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N2O6/c1-2-20-6-5-17-16(19)12-8-22-15(18-12)9-21-11-3-4-13-14(7-11)24-10-23-13/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,17,19)
• InChIKey: NLQUICGJNDFGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.188336
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.94833803
• LogD (pH = 7.4): 0.94833183
• Log P: 0.9483381
• Molar Refractivity: 82.3323 cm^3
• Polarizability: 31.921284 Å^3
• Polar Surface Area: 92.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.46
• LOG S: -2.03
• Polar Surface Area: 92.05 Å^2
• Rotatable Bonds: 8