4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)benzamide

• ChemBase编号: 585023
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n12c(ncc1CCNC(=O)c1ccc(C#CC(O)(C)C)cc1)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-21(2,26)12-10-16-6-8-17(9-7-16)20(25)22-13-11-18-15-23-19-5-3-4-14-24(18)19/h3-9,14-15,26H,11,13H2,1-2H3,(H,22,25)
• InChIKey: JSEXOOPZRZEWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)benzamide
• 别名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-imidazo[1,2-a]pyridin-3-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.687064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.225143
• LogD (pH = 7.4): 1.9061775
• Log P: 1.9419457
• 摩尔折射率: 100.7718 cm^3
• 极化性: 38.110523 Å^3
• 极化表面积: 66.63 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: 1.31
• LOG S: -2.85
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6