5-{[2-(3-chlorophenoxy)ethyl](methyl)carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 819694
• 分子式: C14H14ClN3O4
• 平均质量: 323.73166
• 单一同位素质量: 323.06728362
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(CCOc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)OCCN(C(=O)c1[nH]cnc1C(=O)O)C
• InChI: InChI=1S/C14H14ClN3O4/c1-18(5-6-22-10-4-2-3-9(15)7-10)13(19)11-12(14(20)21)17-8-16-11/h2-4,7-8H,5-6H2,1H3,(H,16,17)(H,20,21)
• InChIKey: ZNYAQWJLVOICMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-chlorophenoxy)ethyl](methyl)carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[2-(3-chlorophenoxy)ethyl](methyl)carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-{[[2-(3-chlorophenoxy)ethyl](methyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3282335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35005122
• LogD (pH = 7.4): -1.7508107
• Log P: 0.9609518
• 摩尔折射率: 80.0033 cm^3
• 极化性: 30.140358 Å^3
• 极化表面积: 95.52 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: 2
• Log P: 1.81
• LOG S: -3.11
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6