3-cyano-N-ethyl-5-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase ID: 378461
• Molecular Formular: C15H15FN4O3
• Molecular Mass: 318.3030032
• Monoisotopic Mass: 318.11281858
• SMILES: n1c(onc1COC)CN(C(=O)c1cc(C#N)cc(c1)F)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1cc(F)cc(c1)C#N)CC
• InChI: InChI=1S/C15H15FN4O3/c1-3-20(8-14-18-13(9-22-2)19-23-14)15(21)11-4-10(7-17)5-12(16)6-11/h4-6H,3,8-9H2,1-2H3
• InChIKey: DKEBLBPHCZHDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5675076
• LogD (pH = 7.4): 1.5675077
• Log P: 1.5675077
• Molar Refractivity: 81.2499 cm^3
• Polarizability: 29.422323 Å^3
• Polar Surface Area: 92.25 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: 0.23
• LOG S: -3.29
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 6