2,4-difluoro-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

• ChemBase ID: 855351
• Molecular Formular: C13H13F2N3O3
• Molecular Mass: 297.2574264
• Monoisotopic Mass: 297.09249773
• SMILES: n1c(noc1CCOC)CNC(=O)c1c(cc(cc1)F)F
• Canonical SMILES: COCCc1onc(n1)CNC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C13H13F2N3O3/c1-20-5-4-12-17-11(18-21-12)7-16-13(19)9-3-2-8(14)6-10(9)15/h2-3,6H,4-5,7H2,1H3,(H,16,19)
• InChIKey: SGWKQNCMAIKSJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC Traditional name: 2,4-difluoro-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• Synonyms: 2,4-difluoro-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.703151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4662746
• LogD (pH = 7.4): 1.4662727
• Log P: 1.4662746
• Molar Refractivity: 70.7988 cm^3
• Polarizability: 25.487984 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.13
• LOG S: -3.37
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5