methyl 6-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]pyridine-2-carboxylate

• ChemBase编号: 532139
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n1c([nH]cc1c1ccc(cc1)OCC)c1nc(C(=O)OC)ccc1
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)c1cccc(n1)C(=O)OC
• InChI: InChI=1S/C18H17N3O3/c1-3-24-13-9-7-12(8-10-13)16-11-19-17(21-16)14-5-4-6-15(20-14)18(22)23-2/h4-11H,3H2,1-2H3,(H,19,21)
• InChIKey: CEKRQZRJZXCFQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]pyridine-2-carboxylate
• 别名: methyl 6-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.004396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4689834
• LogD (pH = 7.4): 3.4692497
• Log P: 3.4692636
• 摩尔折射率: 99.2148 cm^3
• 极化性: 36.26019 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 3.9
• LOG S: -4.89
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6