5-acetyl-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]thiophene-3-carboxamide

• ChemBase编号: 514477
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)(C)C)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C16H21N3O2S/c1-11(20)13-7-12(9-22-13)15(21)18-14(16(2,3)4)8-19-6-5-17-10-19/h5-7,9-10,14H,8H2,1-4H3,(H,18,21)
• InChIKey: GSOGSUXCODVNMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.215539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5756421
• LogD (pH = 7.4): 2.040013
• Log P: 2.107089
• 摩尔折射率: 87.0788 cm^3
• 极化性: 33.06145 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.0
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6