2-(5-acetylthiophen-3-yl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase ID: 687472
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: n1c(onc1CC(C)C)C(NC(=O)Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)Cc1csc(c1)C(=O)C)C)C
• InChI: InChI=1S/C16H21N3O3S/c1-9(2)5-14-18-16(22-19-14)10(3)17-15(21)7-12-6-13(11(4)20)23-8-12/h6,8-10H,5,7H2,1-4H3,(H,17,21)
• InChIKey: VNKCWIZKFWZXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• Synonyms: 2-(5-acetyl-3-thienyl)-N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.007602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5717554
• LogD (pH = 7.4): 2.5717456
• Log P: 2.5717554
• Molar Refractivity: 88.8277 cm^3
• Polarizability: 33.37053 Å^3
• Polar Surface Area: 85.09 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: 1.12
• LOG S: -2.6
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 7