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

• ChemBase ID: 865062
• Molecular Formular: C20H21ClN4O2S
• Molecular Mass: 416.92434
• Monoisotopic Mass: 416.10737461
• SMILES: c1(nnc(o1)CCC(=O)NCCc1ncsc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NCCc1ncsc1)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN4O2S/c21-15-4-2-14(3-5-15)20(9-1-10-20)19-25-24-18(27-19)7-6-17(26)22-11-8-16-12-28-13-23-16/h2-5,12-13H,1,6-11H2,(H,22,26)
• InChIKey: HVMGKTUMWFRIIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.64823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6621006
• LogD (pH = 7.4): 2.662386
• Log P: 2.6623895
• Molar Refractivity: 119.3708 cm^3
• Polarizability: 41.305042 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: 1.53
• LOG S: -6.32
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8