2-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase编号: 823293
• 分子式: C19H15N3O
• 平均质量: 301.3419
• 单一同位素质量: 301.12151212
• SMILES: n1c([nH]c2c1cc(C#N)cc2)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: N#Cc1ccc2c(c1)nc([nH]2)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C19H15N3O/c1-19(2,23)10-9-13-3-6-15(7-4-13)18-21-16-8-5-14(12-20)11-17(16)22-18/h3-8,11,23H,1-2H3,(H,21,22)
• InChIKey: SXCNILVXHAYFBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC传统名: 2-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-1,3-benzodiazole-5-carbonitrile
• 别名: 2-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-benzimidazole-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 11.208116
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4915183
• LogD (pH = 7.4): 3.5432518
• Log P: 3.5440164
• 摩尔折射率: 97.2965 cm^3
• 极化性: 35.515446 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.05
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3