methyl 4-[5-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]butanoate

• ChemBase编号: 759988
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: n1c(c(n(c1)CCCC(=O)OC)c1ccc(cc1)O)c1ccccc1
• Canonical SMILES: COC(=O)CCCn1cnc(c1c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-25-18(24)8-5-13-22-14-21-19(15-6-3-2-4-7-15)20(22)16-9-11-17(23)12-10-16/h2-4,6-7,9-12,14,23H,5,8,13H2,1H3
• InChIKey: NMAVBWSGVVKAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]butanoate
• IUPAC传统名: methyl 4-[5-(4-hydroxyphenyl)-4-phenylimidazol-1-yl]butanoate
• 别名: methyl 4-[5-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]butanoate

理论计算性质

JChem

• Acid pKa: 9.820073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2604072
• LogD (pH = 7.4): 3.5181422
• Log P: 3.52474
• 摩尔折射率: 95.9764 cm^3
• 极化性: 39.654785 Å^3
• 极化表面积: 64.35 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: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.07
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 7