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

• ChemBase ID: 572173
• Molecular Formular: C15H24N6O2S
• Molecular Mass: 352.45506
• Monoisotopic Mass: 352.16814504
• SMILES: n1c([nH]nc1CC)SCC(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)CSc1[nH]nc(n1)CC)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H24N6O2S/c1-5-11-17-15(19-18-11)24-9-14(22)21(6-2)8-12-16-13(23-20-12)7-10(3)4/h10H,5-9H2,1-4H3,(H,17,18,19)
• InChIKey: HSLZMKCZXDCEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC Traditional name: N-ethyl-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• Synonyms: N-ethyl-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246328
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9589624
• LogD (pH = 7.4): 2.9036272
• Log P: 2.9597294
• Molar Refractivity: 95.956 cm^3
• Polarizability: 35.41099 Å^3
• Polar Surface Area: 100.8 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: 1.97
• LOG S: -3.45
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 9