ethyl 1-[(2-methoxyphenyl)methyl]-1H-imidazole-2-carboxylate

• ChemBase编号: 842685
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: n1(c(ncc1)C(=O)OCC)Cc1c(OC)cccc1
• Canonical SMILES: CCOC(=O)c1nccn1Cc1ccccc1OC
• InChI: InChI=1S/C14H16N2O3/c1-3-19-14(17)13-15-8-9-16(13)10-11-6-4-5-7-12(11)18-2/h4-9H,3,10H2,1-2H3
• InChIKey: DOMHZZQCMDBHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-methoxyphenyl)methyl]-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-[(2-methoxyphenyl)methyl]imidazole-2-carboxylate
• 别名: ethyl 1-(2-methoxybenzyl)-1H-imidazole-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.181323
• LogD (pH = 7.4): 2.1830614
• Log P: 2.1830835
• 摩尔折射率: 71.2364 cm^3
• 极化性: 27.302608 Å^3
• 极化表面积: 53.35 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.09
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 6