2-(5-acetylthiophen-3-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide

• ChemBase ID: 737968
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: c1(scc(c1)CC(=O)NC(Cn1cncc1)C(C)(C)C)C(=O)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H23N3O2S/c1-12(21)14-7-13(10-23-14)8-16(22)19-15(17(2,3)4)9-20-6-5-18-11-20/h5-7,10-11,15H,8-9H2,1-4H3,(H,19,22)
• InChIKey: XWBLWAZXMBJZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide
• Synonyms: 2-(5-acetyl-3-thienyl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6917305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5558074
• LogD (pH = 7.4): 2.0201783
• Log P: 2.0872545
• Molar Refractivity: 91.1302 cm^3
• Polarizability: 35.09475 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.03
• LOG S: -2.51
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 7