N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-3-phenyl-1,2-oxazole-5-carboxamide

• ChemBase ID: 485543
• Molecular Formular: C25H22F3N5O3S
• Molecular Mass: 529.5340896
• Monoisotopic Mass: 529.13954525
• SMILES: n1(c(nnc1CNC(=O)c1cc(no1)c1ccccc1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C25H22F3N5O3S/c26-25(27,28)17-8-4-9-18(12-17)33-22(30-31-24(33)37-15-19-10-5-11-35-19)14-29-23(34)21-13-20(32-36-21)16-6-2-1-3-7-16/h1-4,6-9,12-13,19H,5,10-11,14-15H2,(H,29,34)
• InChIKey: JLFYVBXVALWGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)-3-phenyl-1,2-oxazole-5-carboxamide
• Synonyms: 3-phenyl-N-({5-[(tetrahydro-2-furanylmethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.61635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.314741
• LogD (pH = 7.4): 4.3147326
• Log P: 4.314756
• Molar Refractivity: 144.8848 cm^3
• Polarizability: 51.0164 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.86
• LOG S: -8.71
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8