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

• ChemBase ID: 549608
• Molecular Formular: C22H25ClN4O2S
• Molecular Mass: 444.9775
• Monoisotopic Mass: 444.13867474
• SMILES: c1(nnc(o1)CCC(=O)NCc1nc(sc1)C(C)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NCc1csc(n1)C(C)C)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H25ClN4O2S/c1-14(2)20-25-17(13-30-20)12-24-18(28)8-9-19-26-27-21(29-19)22(10-3-11-22)15-4-6-16(23)7-5-15/h4-7,13-14H,3,8-12H2,1-2H3,(H,24,28)
• InChIKey: UTFCQRZJAWMYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.613295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.791362
• LogD (pH = 7.4): 3.7919562
• Log P: 3.7919636
• Molar Refractivity: 128.3135 cm^3
• Polarizability: 44.889027 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: 2.89
• LOG S: -7.19
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 7