methyl 3-hydroxy-2-{5-[2-methoxy-5-(propan-2-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}propanoate

• ChemBase编号: 835598
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: n1(c(c2cc(ccc2OC)C(C)C)c(nc1)c1ccccc1)C(C(=O)OC)CO
• Canonical SMILES: COC(=O)C(n1cnc(c1c1cc(ccc1OC)C(C)C)c1ccccc1)CO
• InChI: InChI=1S/C23H26N2O4/c1-15(2)17-10-11-20(28-3)18(12-17)22-21(16-8-6-5-7-9-16)24-14-25(22)19(13-26)23(27)29-4/h5-12,14-15,19,26H,13H2,1-4H3
• InChIKey: JYAXTMXZSPXVDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-hydroxy-2-{5-[2-methoxy-5-(propan-2-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}propanoate
• IUPAC传统名: methyl 3-hydroxy-2-[5-(5-isopropyl-2-methoxyphenyl)-4-phenylimidazol-1-yl]propanoate
• 别名: methyl 3-hydroxy-2-[5-(5-isopropyl-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]propanoate

理论计算性质

JChem

• Acid pKa: 14.67059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.778334
• LogD (pH = 7.4): 3.9097912
• Log P: 3.9118235
• 摩尔折射率: 111.2327 cm^3
• 极化性: 45.776176 Å^3
• 极化表面积: 73.58 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: 1
• Log P: 5.63
• LOG S: -6.88
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 8