N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 750217
• Molecular Formular: C19H14F2N2O5
• Molecular Mass: 388.3216664
• Monoisotopic Mass: 388.087078
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H14F2N2O5/c20-13-2-1-3-14(21)18(13)25-9-12-7-15(23-28-12)19(24)22-8-11-4-5-16-17(6-11)27-10-26-16/h1-7H,8-10H2,(H,22,24)
• InChIKey: YDEZOBQZMGRAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-5-[(2,6-difluorophenoxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1556835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9178712
• LogD (pH = 7.4): 2.9178646
• Log P: 2.9178712
• Molar Refractivity: 92.8687 cm^3
• Polarizability: 34.740475 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -4.86
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6