3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]propanamide

• ChemBase ID: 593836
• Molecular Formular: C23H26ClN5O2
• Molecular Mass: 439.93784
• Monoisotopic Mass: 439.17750278
• SMILES: c1(nnc(o1)CCC(=O)NCCc1nc(cc(n1)C)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H26ClN5O2/c1-15-14-16(2)27-19(26-15)10-13-25-20(30)8-9-21-28-29-22(31-21)23(11-3-12-23)17-4-6-18(24)7-5-17/h4-7,14H,3,8-13H2,1-2H3,(H,25,30)
• InChIKey: QSNUGGMSFWXTNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]propanamide
• Synonyms: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.852455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8504837
• LogD (pH = 7.4): 2.8512363
• Log P: 2.8512459
• Molar Refractivity: 130.0426 cm^3
• Polarizability: 45.22905 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.27
• LOG S: -7.3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 8