4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide

• ChemBase编号: 767381
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C(=O)(N(Cc1ncc[nH]1)C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C#CC(O)(C)C)Cc1ncc[nH]1
• InChI: InChI=1S/C17H19N3O2/c1-17(2,22)9-8-13-4-6-14(7-5-13)16(21)20(3)12-15-18-10-11-19-15/h4-7,10-11,22H,12H2,1-3H3,(H,18,19)
• InChIKey: FGESUSLCGFQLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
• 别名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.574089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7238035
• LogD (pH = 7.4): 1.3293456
• Log P: 1.3540537
• 摩尔折射率: 83.329 cm^3
• 极化性: 31.970148 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.8
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5