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

• ChemBase ID: 613157
• Molecular Formular: C23H26ClN3O2
• Molecular Mass: 411.92444
• Monoisotopic Mass: 411.17135477
• SMILES: n1nc(oc1CCC(=O)NC(c1ccc(cc1)Cl)C)CCCCc1ccccc1
• Canonical SMILES: O=C(NC(c1ccc(cc1)Cl)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C23H26ClN3O2/c1-17(19-11-13-20(24)14-12-19)25-21(28)15-16-23-27-26-22(29-23)10-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,11-14,17H,5-6,9-10,15-16H2,1H3,(H,25,28)
• InChIKey: MYWLXHJJHSFTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.35555
• LogD (pH = 7.4): 4.35555
• Log P: 4.35555
• Molar Refractivity: 115.8383 cm^3
• Polarizability: 44.112362 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -7.16
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 10