3-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(2,4,5-trifluorophenyl)urea

• ChemBase ID: 828618
• Molecular Formular: C13H13F3N4O2
• Molecular Mass: 314.2631296
• Monoisotopic Mass: 314.09906034
• SMILES: n1c(noc1C)CCN(C(=O)Nc1cc(c(cc1F)F)F)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C)C)Nc1cc(F)c(cc1F)F
• InChI: InChI=1S/C13H13F3N4O2/c1-7-17-12(19-22-7)3-4-20(2)13(21)18-11-6-9(15)8(14)5-10(11)16/h5-6H,3-4H2,1-2H3,(H,18,21)
• InChIKey: KGZFDVAFIBFVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(2,4,5-trifluorophenyl)urea
• IUPAC Traditional name: 3-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(2,4,5-trifluorophenyl)urea
• Synonyms: N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-N'-(2,4,5-trifluorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.317539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3603494
• LogD (pH = 7.4): 2.3602993
• Log P: 2.3603501
• Molar Refractivity: 73.9198 cm^3
• Polarizability: 25.917265 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -2.66
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4