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

• ChemBase ID: 503249
• Molecular Formular: C22H23ClN4O2
• Molecular Mass: 410.89662
• Monoisotopic Mass: 410.15095368
• SMILES: c1(nnc(o1)CCC(=O)NCCc1ncccc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCCc1ccccn1
• InChI: InChI=1S/C22H23ClN4O2/c23-17-7-5-16(6-8-17)22(12-3-13-22)21-27-26-20(29-21)10-9-19(28)25-15-11-18-4-1-2-14-24-18/h1-2,4-8,14H,3,9-13,15H2,(H,25,28)
• InChIKey: HRVVVFAGNQGFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.892672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7419271
• LogD (pH = 7.4): 2.7853396
• Log P: 2.7859244
• Molar Refractivity: 122.0055 cm^3
• Polarizability: 42.576653 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -6.55
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8