2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 338752
• 分子式: C15H10N2O3S
• 平均质量: 298.3165
• 单一同位素质量: 298.04121319
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C15H10N2O3S/c18-5-1-2-9-6-13(21-8-9)14-16-11-4-3-10(15(19)20)7-12(11)17-14/h3-4,6-8,18H,5H2,(H,16,17)(H,19,20)
• InChIKey: BIMCBQDPFXOMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC传统名: 2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-3H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-1H-benzimidazole-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.940513
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.58070755
• LogD (pH = 7.4): -0.87625885
• Log P: 1.3465445
• 摩尔折射率: 86.664 cm^3
• 极化性: 30.946333 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: 2.43
• LOG S: -3.45
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 4