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

• ChemBase ID: 582442
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C20H18N2O5/c1-22(10-14-5-3-2-4-6-14)20(23)16-11-25-19(21-16)12-24-15-7-8-17-18(9-15)27-13-26-17/h2-9,11H,10,12-13H2,1H3
• InChIKey: JZUQFFJZYKJUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.586655
• LogD (pH = 7.4): 2.586655
• Log P: 2.586655
• Molar Refractivity: 96.0495 cm^3
• Polarizability: 37.038128 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.19
• LOG S: -2.38
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 6