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

• ChemBase ID: 665852
• Molecular Formular: C13H18N4O2S2
• Molecular Mass: 326.43762
• Monoisotopic Mass: 326.08711784
• SMILES: s1c(nnc1C)SCC(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)CSc1nnc(s1)C)C
• InChI: InChI=1S/C13H18N4O2S2/c1-8(2)4-11-5-10(17-19-11)6-14-12(18)7-20-13-16-15-9(3)21-13/h5,8H,4,6-7H2,1-3H3,(H,14,18)
• InChIKey: GZOMMWFEXJEYBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}acetamide
• Synonyms: N-[(5-isobutylisoxazol-3-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.678163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3913652
• LogD (pH = 7.4): 1.3913665
• Log P: 1.3913685
• Molar Refractivity: 85.3689 cm^3
• Polarizability: 31.779854 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.95
• LOG S: -2.39
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 7