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

• ChemBase ID: 703439
• Molecular Formular: C20H18N2O6
• Molecular Mass: 382.36672
• Monoisotopic Mass: 382.11648631
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N2O6/c1-24-14-4-2-3-13(7-14)9-21-20(23)16-10-26-19(22-16)11-25-15-5-6-17-18(8-15)28-12-27-17/h2-8,10H,9,11-12H2,1H3,(H,21,23)
• InChIKey: IUEAEISEOPMNBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.173387
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2053075
• LogD (pH = 7.4): 2.205301
• Log P: 2.2053075
• Molar Refractivity: 97.616 cm^3
• Polarizability: 37.749462 Å^3
• Polar Surface Area: 92.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.85
• LOG S: -3.6
• Polar Surface Area: 92.05 Å^2
• Rotatable Bonds: 6