2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 574713
• 分子式: C17H14N2O3S
• 平均质量: 326.36966
• 单一同位素质量: 326.07251332
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)c1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C17H14N2O3S/c1-17(2,22)8-7-11-4-6-14(23-11)15-18-12-5-3-10(16(20)21)9-13(12)19-15/h3-6,9,22H,1-2H3,(H,18,19)(H,20,21)
• InChIKey: CMZSBBNQHPLZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC传统名: 2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-3H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]-1H-benzimidazole-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9453838
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4129398
• LogD (pH = 7.4): -0.043626435
• Log P: 2.1542666
• 摩尔折射率: 95.5051 cm^3
• 极化性: 34.633934 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.14
• LOG S: -4.26
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 4