3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide

• ChemBase ID: 837835
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: n1nc(oc1CCC(=O)NCCc1sccc1)CCCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCCc1ccccc1)NCCc1cccs1
• InChI: InChI=1S/C21H25N3O2S/c25-19(22-15-14-18-10-6-16-27-18)12-13-21-24-23-20(26-21)11-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10,16H,4-5,9,11-15H2,(H,22,25)
• InChIKey: XUDZHAPTWXYHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide
• Synonyms: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-thienyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.983789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5364726
• LogD (pH = 7.4): 3.5364728
• Log P: 3.5364728
• Molar Refractivity: 108.37 cm^3
• Polarizability: 40.908287 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -6.25
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 11