N-ethyl-N'-(2-fluoro-5-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanediamide

• ChemBase ID: 682120
• Molecular Formular: C17H21FN4O3
• Molecular Mass: 348.3720432
• Monoisotopic Mass: 348.15976877
• SMILES: n1c(noc1C)CN(C(=O)CCC(=O)Nc1c(ccc(c1)C)F)CC
• Canonical SMILES: CCN(C(=O)CCC(=O)Nc1cc(C)ccc1F)Cc1noc(n1)C
• InChI: InChI=1S/C17H21FN4O3/c1-4-22(10-15-19-12(3)25-21-15)17(24)8-7-16(23)20-14-9-11(2)5-6-13(14)18/h5-6,9H,4,7-8,10H2,1-3H3,(H,20,23)
• InChIKey: AAKDJRGPUOVBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N'-(2-fluoro-5-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanediamide
• IUPAC Traditional name: N-ethyl-N'-(2-fluoro-5-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]succinamide
• Synonyms: N-ethyl-N'-(2-fluoro-5-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.958689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9990345
• LogD (pH = 7.4): 1.9990231
• Log P: 1.9990346
• Molar Refractivity: 92.6162 cm^3
• Polarizability: 33.635246 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -2.64