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

• ChemBase ID: 551433
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H16N4O2S/c1-2-13-19-20-14(22-13)9-17-16(21)12-10-23-15(18-12)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,17,21)
• InChIKey: GGXFTNLGRZUHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.169913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6522884
• LogD (pH = 7.4): 1.6522896
• Log P: 1.6522897
• Molar Refractivity: 87.9649 cm^3
• Polarizability: 32.513428 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: 1.68
• LOG S: -3.03
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 6