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

• ChemBase ID: 738557
• Molecular Formular: C22H24ClN3O3
• Molecular Mass: 413.89726
• Monoisotopic Mass: 413.15061932
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NC(c1ccc(cc1)Cl)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NC(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H24ClN3O3/c1-15(17-6-8-18(23)9-7-17)24-20(27)12-14-22-26-25-21(29-22)13-5-16-3-10-19(28-2)11-4-16/h3-4,6-11,15H,5,12-14H2,1-2H3,(H,24,27)
• InChIKey: WSVZGRFQVAGYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.162502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.308741
• LogD (pH = 7.4): 3.308741
• Log P: 3.3087413
• Molar Refractivity: 113.0995 cm^3
• Polarizability: 42.964664 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -6.16
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8