1-[4-chloro-2-(trifluoromethyl)phenyl]-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase ID: 638971
• Molecular Formular: C13H12ClF3N4O3
• Molecular Mass: 364.7075896
• Monoisotopic Mass: 364.0550026
• SMILES: c1(C(F)(F)F)c(NC(=O)NCc2nc(on2)COC)ccc(c1)Cl
• Canonical SMILES: COCc1onc(n1)CNC(=O)Nc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C13H12ClF3N4O3/c1-23-6-11-20-10(21-24-11)5-18-12(22)19-9-3-2-7(14)4-8(9)13(15,16)17/h2-4H,5-6H2,1H3,(H2,18,19,22)
• InChIKey: BPRLXQMHELWMCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC Traditional name: 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• Synonyms: N-[4-chloro-2-(trifluoromethyl)phenyl]-N'-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.230431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7060127
• LogD (pH = 7.4): 2.7060068
• Log P: 2.706013
• Molar Refractivity: 80.9064 cm^3
• Polarizability: 28.84563 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.99
• LOG S: -4.41
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 6