methyl 4-[2-(5-hydroxy-2-methoxyphenyl)-1H-imidazol-1-yl]benzoate

• ChemBase编号: 642360
• 分子式: C18H16N2O4
• 平均质量: 324.33064
• 单一同位素质量: 324.111007
• SMILES: c1(c2c(ccc(c2)O)OC)n(c2ccc(C(=O)OC)cc2)ccn1
• Canonical SMILES: COC(=O)c1ccc(cc1)n1ccnc1c1cc(O)ccc1OC
• InChI: InChI=1S/C18H16N2O4/c1-23-16-8-7-14(21)11-15(16)17-19-9-10-20(17)13-5-3-12(4-6-13)18(22)24-2/h3-11,21H,1-2H3
• InChIKey: CCEZWMXTVXRVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(5-hydroxy-2-methoxyphenyl)-1H-imidazol-1-yl]benzoate
• IUPAC传统名: methyl 4-[2-(5-hydroxy-2-methoxyphenyl)imidazol-1-yl]benzoate
• 别名: methyl 4-[2-(5-hydroxy-2-methoxyphenyl)-1H-imidazol-1-yl]benzoate

理论计算性质

JChem

• Acid pKa: 9.52756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.041803
• LogD (pH = 7.4): 3.2953346
• Log P: 3.303421
• 摩尔折射率: 109.5774 cm^3
• 极化性: 35.22339 Å^3
• 极化表面积: 73.58 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.14
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 5