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

• ChemBase ID: 387088
• Molecular Formular: C15H15F3N4O2S
• Molecular Mass: 372.3654096
• Monoisotopic Mass: 372.0867814
• SMILES: n1c(onc1C1CC1)C(NC(=O)Nc1cc(SC(F)(F)F)ccc1)C
• Canonical SMILES: O=C(NC(c1onc(n1)C1CC1)C)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C15H15F3N4O2S/c1-8(13-21-12(22-24-13)9-5-6-9)19-14(23)20-10-3-2-4-11(7-10)25-15(16,17)18/h2-4,7-9H,5-6H2,1H3,(H2,19,20,23)
• InChIKey: WPRMGFUNIWVBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.201809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8705235
• LogD (pH = 7.4): 4.8705225
• Log P: 4.8705235
• Molar Refractivity: 88.5531 cm^3
• Polarizability: 31.973042 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -4.06
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6