N-butyl-2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 851230
• Molecular Formular: C15H16ClFN2O3
• Molecular Mass: 326.7505432
• Monoisotopic Mass: 326.08334828
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C15H16ClFN2O3/c1-2-3-6-18-15(20)12-8-22-14(19-12)9-21-13-5-4-10(17)7-11(13)16/h4-5,7-8H,2-3,6,9H2,1H3,(H,18,20)
• InChIKey: QDZGAXXKTAYOMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-butyl-2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-butyl-2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0859177
• LogD (pH = 7.4): 3.085912
• Log P: 3.0859177
• Molar Refractivity: 79.6681 cm^3
• Polarizability: 30.334099 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.72
• LOG S: -4.92
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5