methyl 2-hydroxy-5-{1-[3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl}benzoate

• ChemBase编号: 836498
• 分子式: C18H16N2O4
• 平均质量: 324.33064
• 单一同位素质量: 324.111007
• SMILES: c1(n(c2cc(CO)ccc2)ccn1)c1cc(C(=O)OC)c(cc1)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)c1nccn1c1cccc(c1)CO
• InChI: InChI=1S/C18H16N2O4/c1-24-18(23)15-10-13(5-6-16(15)22)17-19-7-8-20(17)14-4-2-3-12(9-14)11-21/h2-10,21-22H,11H2,1H3
• InChIKey: WZLSGWZFPVQCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-{1-[3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl}benzoate
• IUPAC传统名: methyl 2-hydroxy-5-{1-[3-(hydroxymethyl)phenyl]imidazol-2-yl}benzoate
• 别名: methyl 2-hydroxy-5-{1-[3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl}benzoate

理论计算性质

JChem

• Acid pKa: 9.356999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9066675
• LogD (pH = 7.4): 3.3275986
• Log P: 3.3437424
• 摩尔折射率: 109.9301 cm^3
• 极化性: 35.155685 Å^3
• 极化表面积: 84.58 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: 2
• Log P: 3.9
• LOG S: -4.32
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5