N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 651181
• Molecular Formular: C13H18N4O2S2
• Molecular Mass: 326.43762
• Monoisotopic Mass: 326.08711784
• SMILES: c1(noc(c1)CCC)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H18N4O2S2/c1-3-5-10-8-11(17-19-10)12(18)14-6-4-7-20-13-16-15-9(2)21-13/h8H,3-7H2,1-2H3,(H,14,18)
• InChIKey: FXMILKFMDLLLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.415754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9330883
• LogD (pH = 7.4): 1.9330871
• Log P: 1.9330909
• Molar Refractivity: 86.3855 cm^3
• Polarizability: 31.58502 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -3.24
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8