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

• ChemBase ID: 340176
• Molecular Formular: C14H13F5N4O3
• Molecular Mass: 380.270036
• Monoisotopic Mass: 380.0907814
• SMILES: c1(C(F)(F)F)c(cc(cc1F)NC(=O)NCCc1nc(no1)COC)F
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1cc(F)c(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C14H13F5N4O3/c1-25-6-10-22-11(26-23-10)2-3-20-13(24)21-7-4-8(15)12(9(16)5-7)14(17,18)19/h4-5H,2-3,6H2,1H3,(H2,20,21,24)
• InChIKey: VHZIPDIXYRKJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.590189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6265464
• LogD (pH = 7.4): 2.6265438
• Log P: 2.6265466
• Molar Refractivity: 81.2338 cm^3
• Polarizability: 28.434696 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.88
• LOG S: -4.43
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 7