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

• ChemBase ID: 354827
• Molecular Formular: C15H17F3N4O3
• Molecular Mass: 358.3156896
• Monoisotopic Mass: 358.12527508
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)NCc2nnc(o2)CC)c1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)NCc1nnc(o1)CC
• InChI: InChI=1S/C15H17F3N4O3/c1-3-12-21-22-13(25-12)8-19-14(23)20-9-5-6-11(24-4-2)10(7-9)15(16,17)18/h5-7H,3-4,8H2,1-2H3,(H2,19,20,23)
• InChIKey: QNMHANCUCYTDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.857548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7807517
• LogD (pH = 7.4): 1.7807516
• Log P: 1.7807517
• Molar Refractivity: 85.6127 cm^3
• Polarizability: 30.362144 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: 3.32
• LOG S: -4.65
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 7