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

• ChemBase ID: 562360
• Molecular Formular: C26H24F3N5O3S
• Molecular Mass: 543.5606696
• Monoisotopic Mass: 543.15519531
• SMILES: n1(c(nnc1CNC(=O)c1c(noc1C)c1ccccc1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C26H24F3N5O3S/c1-16-22(23(33-37-16)17-7-3-2-4-8-17)24(35)30-14-21-31-32-25(38-15-20-11-6-12-36-20)34(21)19-10-5-9-18(13-19)26(27,28)29/h2-5,7-10,13,20H,6,11-12,14-15H2,1H3,(H,30,35)
• InChIKey: PXRWWZMZHNFVAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.665233
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5943007
• LogD (pH = 7.4): 4.594316
• Log P: 4.594316
• Molar Refractivity: 150.157 cm^3
• Polarizability: 52.768326 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: 3.17
• LOG S: -7.32
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8