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

• ChemBase ID: 512290
• Molecular Formular: C25H26ClN5O2S
• Molecular Mass: 496.02424
• Monoisotopic Mass: 495.14957378
• SMILES: n1(c(nnc1CNC(=O)c1c(noc1C)c1ccccc1)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(nnc1SCc1ccccc1Cl)CNC(=O)c1c(C)onc1c1ccccc1)C
• InChI: InChI=1S/C25H26ClN5O2S/c1-16(2)14-31-21(28-29-25(31)34-15-19-11-7-8-12-20(19)26)13-27-24(32)22-17(3)33-30-23(22)18-9-5-4-6-10-18/h4-12,16H,13-15H2,1-3H3,(H,27,32)
• InChIKey: SDBWANBGOQGWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.680988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3686204
• LogD (pH = 7.4): 5.368648
• Log P: 5.3686485
• Molar Refractivity: 138.8393 cm^3
• Polarizability: 52.894665 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.91
• LOG S: -6.91
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 8