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

• ChemBase ID: 446099
• Molecular Formular: C23H25ClN4O2
• Molecular Mass: 424.9232
• Monoisotopic Mass: 424.16660374
• SMILES: c1(nnc(o1)CCC(=O)NCCCc1cnccc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCCCc1cccnc1
• InChI: InChI=1S/C23H25ClN4O2/c24-19-8-6-18(7-9-19)23(12-3-13-23)22-28-27-21(30-22)11-10-20(29)26-15-2-5-17-4-1-14-25-16-17/h1,4,6-9,14,16H,2-3,5,10-13,15H2,(H,26,29)
• InChIKey: YBRCKYSCTBZPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.972049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.108214
• LogD (pH = 7.4): 3.1993384
• Log P: 3.2006695
• Molar Refractivity: 127.1843 cm^3
• Polarizability: 44.41307 Å^3
• Polar Surface Area: 80.91 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: 1.84
• LOG S: -6.71
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 9