N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 352127
• 分子式: C14H21N5OS2
• 平均质量: 339.47944
• 单一同位素质量: 339.11875232
• SMILES: s1c(nnc1C)SCC(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)CSc1nnc(s1)C
• InChI: InChI=1S/C14H21N5OS2/c1-10-17-18-13(22-10)21-8-12(20)16-11(14(2,3)4)7-19-6-5-15-9-19/h5-6,9,11H,7-8H2,1-4H3,(H,16,20)
• InChIKey: RRTZTJSEAPLOKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.585489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8247554
• LogD (pH = 7.4): 1.2891285
• Log P: 1.3562046
• 摩尔折射率: 90.7662 cm^3
• 极化性: 34.480656 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.48
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7