5-{[(2-ethoxyphenyl)methyl](2-hydroxyethyl)carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 835943
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(Cc1c(OCC)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]cnc1C(=O)O)Cc1ccccc1OCC
• InChI: InChI=1S/C16H19N3O5/c1-2-24-12-6-4-3-5-11(12)9-19(7-8-20)15(21)13-14(16(22)23)18-10-17-13/h3-6,10,20H,2,7-9H2,1H3,(H,17,18)(H,22,23)
• InChIKey: XWCDQFSNUCQBET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-ethoxyphenyl)methyl](2-hydroxyethyl)carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[(2-ethoxyphenyl)methyl](2-hydroxyethyl)carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-{[(2-ethoxybenzyl)(2-hydroxyethyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.325112
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.364918
• LogD (pH = 7.4): -2.7616935
• Log P: -0.050583463
• 摩尔折射率: 86.763 cm^3
• 极化性: 32.520092 Å^3
• 极化表面积: 115.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.31
• 极化表面积: 115.75 Å^2
• 可自由旋转的化学键: 8