N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 844099
• Molecular Formular: C13H15N5O2S
• Molecular Mass: 305.3555
• Monoisotopic Mass: 305.09464575
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1noc(c1)CCC)C
• Canonical SMILES: CC(c1cn2c(n1)scn2)NC(=O)c1cc(on1)CCC
• InChI: InChI=1S/C13H15N5O2S/c1-3-4-9-5-10(17-20-9)12(19)15-8(2)11-6-18-13(16-11)21-7-14-18/h5-8H,3-4H2,1-2H3,(H,15,19)
• InChIKey: GKYPEKVZDDTZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1482952
• LogD (pH = 7.4): 2.1487603
• Log P: 2.1487708
• Molar Refractivity: 99.5132 cm^3
• Polarizability: 28.788816 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -2.14
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 5