N-[2-(2-chlorophenoxy)ethyl]-1-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 673225
• 分子式: C13H14ClN3O2
• 平均质量: 279.72216
• 单一同位素质量: 279.07745438
• SMILES: c1(n(ccn1)C)C(=O)NCCOc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1OCCNC(=O)c1nccn1C
• InChI: InChI=1S/C13H14ClN3O2/c1-17-8-6-15-12(17)13(18)16-7-9-19-11-5-3-2-4-10(11)14/h2-6,8H,7,9H2,1H3,(H,16,18)
• InChIKey: DEJNDQZHYYAJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenoxy)ethyl]-1-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenoxy)ethyl]-1-methylimidazole-2-carboxamide
• 别名: N-[2-(2-chlorophenoxy)ethyl]-1-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.612018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7766784
• LogD (pH = 7.4): 1.7783847
• Log P: 1.7784073
• 摩尔折射率: 72.7188 cm^3
• 极化性: 27.637373 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.9
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5