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

• ChemBase编号: 489029
• 分子式: C15H16ClN3O4
• 平均质量: 337.75824
• 单一同位素质量: 337.08293369
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(Cc1c(Cl)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]cnc1C(=O)O)Cc1ccccc1Cl
• InChI: InChI=1S/C15H16ClN3O4/c1-23-7-6-19(8-10-4-2-3-5-11(10)16)14(20)12-13(15(21)22)18-9-17-12/h2-5,9H,6-8H2,1H3,(H,17,18)(H,21,22)
• InChIKey: VORLGDMTQNQYPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.325123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31688264
• LogD (pH = 7.4): -1.7136711
• Log P: 0.9974405
• 摩尔折射率: 85.1072 cm^3
• 极化性: 31.974642 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.91
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 7