methyl 2-hydroxy-5-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]benzoate

• ChemBase编号: 391941
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: n1c(c(c2cc(C(=O)OC)c(cc2)O)n(c1)CCCO)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1ccc(c(c1)C(=O)OC)O)c1ccccc1
• InChI: InChI=1S/C20H20N2O4/c1-26-20(25)16-12-15(8-9-17(16)24)19-18(14-6-3-2-4-7-14)21-13-22(19)10-5-11-23/h2-4,6-9,12-13,23-24H,5,10-11H2,1H3
• InChIKey: STJPWASLOKPZNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]benzoate
• IUPAC传统名: methyl 2-hydroxy-5-[3-(3-hydroxypropyl)-5-phenylimidazol-4-yl]benzoate
• 别名: methyl 2-hydroxy-5-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]benzoate

理论计算性质

JChem

• Acid pKa: 9.573289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1463358
• LogD (pH = 7.4): 3.3909981
• Log P: 3.3985233
• 摩尔折射率: 98.8513 cm^3
• 极化性: 40.13358 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.36
• LOG S: -4.91
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 7