N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide

• ChemBase ID: 457637
• Molecular Formular: C21H26ClN5O2S
• Molecular Mass: 447.98144
• Monoisotopic Mass: 447.14957378
• SMILES: n1(c(nnc1CNC(=O)Cc1c(onc1C)C)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCc1nnc(n1CC(C)C)SCc1ccccc1Cl
• InChI: InChI=1S/C21H26ClN5O2S/c1-13(2)11-27-19(10-23-20(28)9-17-14(3)26-29-15(17)4)24-25-21(27)30-12-16-7-5-6-8-18(16)22/h5-8,13H,9-12H2,1-4H3,(H,23,28)
• InChIKey: HSNRARJFVLFWNI-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]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• IUPAC Traditional name: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• Synonyms: N-({5-[(2-chlorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2-(3,5-dimethyl-4-isoxazolyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.30658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4470336
• LogD (pH = 7.4): 3.4471028
• Log P: 3.4471085
• Molar Refractivity: 122.718 cm^3
• Polarizability: 45.796337 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -6.0
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 8