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

• ChemBase ID: 792184
• Molecular Formular: C14H14ClF3N4O2
• Molecular Mass: 362.7347696
• Monoisotopic Mass: 362.07573805
• SMILES: c1(C(F)(F)F)c(NC(=O)N(Cc2nc(no2)C)CC)ccc(c1)Cl
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1C(F)(F)F)Cl)Cc1onc(n1)C
• InChI: InChI=1S/C14H14ClF3N4O2/c1-3-22(7-12-19-8(2)21-24-12)13(23)20-11-5-4-9(15)6-10(11)14(16,17)18/h4-6H,3,7H2,1-2H3,(H,20,23)
• InChIKey: IDYSIRQHBZPAIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.100031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5209534
• LogD (pH = 7.4): 3.5209453
• Log P: 3.5209537
• Molar Refractivity: 84.0983 cm^3
• Polarizability: 29.782532 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -4.83
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5