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

• ChemBase ID: 718982
• Molecular Formular: C17H20N2O6
• Molecular Mass: 348.3505
• Monoisotopic Mass: 348.13213637
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H20N2O6/c1-11(2)21-6-5-18-17(20)13-8-23-16(19-13)9-22-12-3-4-14-15(7-12)25-10-24-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,18,20)
• InChIKey: GUQNNYQDIMRXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1883335
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3649131
• LogD (pH = 7.4): 1.3649069
• Log P: 1.3649131
• Molar Refractivity: 86.7511 cm^3
• Polarizability: 33.745495 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: 0.81
• LOG S: -2.43
• Polar Surface Area: 92.05 Å^2
• Rotatable Bonds: 8