N-[(4-chlorophenyl)methyl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase ID: 781192
• Molecular Formular: C20H20ClN3O2
• Molecular Mass: 369.8447
• Monoisotopic Mass: 369.12440458
• SMILES: c1(nc(on1)CCCC(=O)NCc1ccc(Cl)cc1)c1c(C)cccc1
• Canonical SMILES: O=C(NCc1ccc(cc1)Cl)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H20ClN3O2/c1-14-5-2-3-6-17(14)20-23-19(26-24-20)8-4-7-18(25)22-13-15-9-11-16(21)12-10-15/h2-3,5-6,9-12H,4,7-8,13H2,1H3,(H,22,25)
• InChIKey: DUBYNFTYMHQFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
• Synonyms: N-(4-chlorobenzyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.419711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8059645
• LogD (pH = 7.4): 4.8059645
• Log P: 4.805965
• Molar Refractivity: 113.1977 cm^3
• Polarizability: 39.3481 Å^3
• Polar Surface Area: 68.02 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -4.93
• Polar Surface Area: 68.02 Å^2