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

• ChemBase编号: 737968
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.6917305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5558074
• LogD (pH = 7.4): 2.0201783
• Log P: 2.0872545
• 摩尔折射率: 91.1302 cm^3
• 极化性: 35.09475 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.51
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7