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

• ChemBase ID: 421768
• Molecular Formular: C22H20FN5O2S
• Molecular Mass: 437.4899032
• Monoisotopic Mass: 437.13217413
• SMILES: n1(c(nnc1CNC(=O)c1c(noc1C)c1ccccc1)SCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1C)CNC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C22H20FN5O2S/c1-14-19(20(27-30-14)16-6-4-3-5-7-16)21(29)24-12-18-25-26-22(28(18)2)31-13-15-8-10-17(23)11-9-15/h3-11H,12-13H2,1-2H3,(H,24,29)
• InChIKey: HFNRLSFKAINNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.682539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6629727
• LogD (pH = 7.4): 3.6630023
• Log P: 3.6630027
• Molar Refractivity: 120.5067 cm^3
• Polarizability: 45.171505 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -7.08
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7