N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 445087
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C16H16N4O2S/c1-2-6-14-18-12(10-23-14)15(21)17-9-13-19-20-16(22-13)11-7-4-3-5-8-11/h3-5,7-8,10H,2,6,9H2,1H3,(H,17,21)
• InChIKey: ILUFRKHALJJVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.232527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1642218
• LogD (pH = 7.4): 2.164224
• Log P: 2.1642241
• Molar Refractivity: 98.5049 cm^3
• Polarizability: 33.250072 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -3.51
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 6