5-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 853787
• 分子式: C17H16N2O4S
• 平均质量: 344.38494
• 单一同位素质量: 344.083078
• SMILES: c1(c2c(c(OC)ccc2)OC)n(Cc2sc(C(=O)O)cc2)ccn1
• Canonical SMILES: COc1cccc(c1OC)c1nccn1Cc1ccc(s1)C(=O)O
• InChI: InChI=1S/C17H16N2O4S/c1-22-13-5-3-4-12(15(13)23-2)16-18-8-9-19(16)10-11-6-7-14(24-11)17(20)21/h3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: YWMLIVZMIYWLEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[2-(2,3-dimethoxyphenyl)imidazol-1-yl]methyl}thiophene-2-carboxylic acid
• 别名: 5-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.356626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7619853
• LogD (pH = 7.4): 0.39963132
• Log P: 1.8823963
• 摩尔折射率: 100.4803 cm^3
• 极化性: 34.836132 Å^3
• 极化表面积: 73.58 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: 1
• Log P: 2.43
• LOG S: -3.79
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 6