2-(2-phenyl-1H-imidazol-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase ID: 641691
• Molecular Formular: C19H17N5O2S
• Molecular Mass: 379.43558
• Monoisotopic Mass: 379.11029581
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C19H17N5O2S/c25-17(13-24-9-8-20-19(24)14-5-2-1-3-6-14)21-12-18-22-16(23-26-18)11-15-7-4-10-27-15/h1-10H,11-13H2,(H,21,25)
• InChIKey: BPRFYIPBTMKGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-imidazol-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2-phenylimidazol-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• Synonyms: 2-(2-phenyl-1H-imidazol-1-yl)-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.224659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.427965
• LogD (pH = 7.4): 2.9948618
• Log P: 3.0139349
• Molar Refractivity: 112.6065 cm^3
• Polarizability: 38.86884 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -3.52
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7