3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide

• ChemBase ID: 667214
• Molecular Formular: C22H24ClN3O2S
• Molecular Mass: 429.96286
• Monoisotopic Mass: 429.1277757
• SMILES: c1(nnc(o1)CCC(=O)NC(Cc1sccc1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CC(Cc1cccs1)NC(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H24ClN3O2S/c1-15(14-18-4-2-13-29-18)24-19(27)9-10-20-25-26-21(28-20)22(11-3-12-22)16-5-7-17(23)8-6-16/h2,4-8,13,15H,3,9-12,14H2,1H3,(H,24,27)
• InChIKey: YPPIKMVDMVDDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.30323
• LogD (pH = 7.4): 4.30323
• Log P: 4.30323
• Molar Refractivity: 126.1593 cm^3
• Polarizability: 43.98339 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -6.97
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8