5-{1-[3-(hydroxymethyl)-4-methoxyphenyl]-1H-imidazol-2-yl}thiophene-2-carboxylic acid

• ChemBase编号: 784285
• 分子式: C16H14N2O4S
• 平均质量: 330.35836
• 单一同位素质量: 330.06742794
• SMILES: c1(n(c2cc(c(cc2)OC)CO)ccn1)c1sc(cc1)C(=O)O
• Canonical SMILES: OCc1cc(ccc1OC)n1ccnc1c1ccc(s1)C(=O)O
• InChI: InChI=1S/C16H14N2O4S/c1-22-12-3-2-11(8-10(12)9-19)18-7-6-17-15(18)13-4-5-14(23-13)16(20)21/h2-8,19H,9H2,1H3,(H,20,21)
• InChIKey: RJIXUZIITFDAJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(hydroxymethyl)-4-methoxyphenyl]-1H-imidazol-2-yl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{1-[3-(hydroxymethyl)-4-methoxyphenyl]imidazol-2-yl}thiophene-2-carboxylic acid
• 别名: 5-{1-[3-(hydroxymethyl)-4-methoxyphenyl]-1H-imidazol-2-yl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.182272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73761106
• LogD (pH = 7.4): -0.7509279
• Log P: 1.1908926
• 摩尔折射率: 106.3173 cm^3
• 极化性: 33.69015 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.92
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5