N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(thiophen-2-yl)butanamide

• ChemBase ID: 706228
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: n1c(oc(n1)CNC(=O)CCCc1sccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1nnc(o1)c1ccccc1)CCCc1cccs1
• InChI: InChI=1S/C17H17N3O2S/c21-15(10-4-8-14-9-5-11-23-14)18-12-16-19-20-17(22-16)13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,18,21)
• InChIKey: CLDMHVJGMKNJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(thiophen-2-yl)butanamide
• Synonyms: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6335957
• LogD (pH = 7.4): 2.6335945
• Log P: 2.6335957
• Molar Refractivity: 100.2972 cm^3
• Polarizability: 34.382072 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.07
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7