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

• ChemBase ID: 383531
• Molecular Formular: C13H12ClF3N4O3
• Molecular Mass: 364.7075896
• Monoisotopic Mass: 364.0550026
• SMILES: c1(C(F)(F)F)c(NC(=O)NCCc2nc(on2)CO)ccc(c1)Cl
• Canonical SMILES: OCc1onc(n1)CCNC(=O)Nc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C13H12ClF3N4O3/c14-7-1-2-9(8(5-7)13(15,16)17)19-12(23)18-4-3-10-20-11(6-22)24-21-10/h1-2,5,22H,3-4,6H2,(H2,18,19,23)
• InChIKey: NIJKZCNKWOSNFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.161204
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.323914
• LogD (pH = 7.4): 2.323907
• Log P: 2.323914
• Molar Refractivity: 80.8546 cm^3
• Polarizability: 28.783434 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.52
• LOG S: -4.01
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 6