3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 639199
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: n1(c2c(CNC(=O)c3cc(C#CC(O)(C)C)ccc3)cccc2)cncc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C22H21N3O2/c1-22(2,27)11-10-17-6-5-8-18(14-17)21(26)24-15-19-7-3-4-9-20(19)25-13-12-23-16-25/h3-9,12-14,16,27H,15H2,1-2H3,(H,24,26)
• InChIKey: LXZVINIGRFRXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[2-(imidazol-1-yl)phenyl]methyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1H-imidazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.670655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4640298
• LogD (pH = 7.4): 2.9064722
• Log P: 2.9388456
• 摩尔折射率: 114.0989 cm^3
• 极化性: 40.403645 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 2.09
• LOG S: -3.6
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6