3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 315393
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: n1c(onc1CNC(=O)c1cc(C#CC(O)(C)C)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N3O3/c1-21(2,26)12-11-15-7-6-10-17(13-15)19(25)22-14-18-23-20(27-24-18)16-8-4-3-5-9-16/h3-10,13,26H,14H2,1-2H3,(H,22,25)
• InChIKey: CQDFNOMCLGUIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.613854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2503169
• LogD (pH = 7.4): 3.2503166
• Log P: 3.2503169
• 摩尔折射率: 111.3789 cm^3
• 极化性: 38.701378 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.37
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6