N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 435365
• Molecular Formular: C16H13F3N4O2S
• Molecular Mass: 382.3602296
• Monoisotopic Mass: 382.07113134
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NCc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H13F3N4O2S/c1-2-12-22-23-13(25-12)7-20-14(24)11-8-26-15(21-11)9-3-5-10(6-4-9)16(17,18)19/h3-6,8H,2,7H2,1H3,(H,20,24)
• InChIKey: LARUQYDPVFDYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.44872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5975034
• LogD (pH = 7.4): 2.597504
• Log P: 2.597504
• Molar Refractivity: 99.8776 cm^3
• Polarizability: 32.67187 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -4.62
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 6