(2S)-3-hydroxy-2-[5-(5-hydroxy-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]propanoic acid

• ChemBase编号: 332627
• 分子式: C19H18N2O5
• 平均质量: 354.35662
• 单一同位素质量: 354.12157169
• SMILES: n1(c(c2c(ccc(c2)O)OC)c(nc1)c1ccccc1)[C@H](C(=O)O)CO
• Canonical SMILES: OC[C@H](n1cnc(c1c1cc(O)ccc1OC)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H18N2O5/c1-26-16-8-7-13(23)9-14(16)18-17(12-5-3-2-4-6-12)20-11-21(18)15(10-22)19(24)25/h2-9,11,15,22-23H,10H2,1H3,(H,24,25)/t15-/m0/s1
• InChIKey: FYELJOHNQQHDIN-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-[5-(5-hydroxy-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]propanoic acid
• IUPAC传统名: (2S)-3-hydroxy-2-[5-(5-hydroxy-2-methoxyphenyl)-4-phenylimidazol-1-yl]propanoic acid
• 别名: (2S)-3-hydroxy-2-[5-(5-hydroxy-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7887738
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7420657
• LogD (pH = 7.4): -0.82806724
• Log P: 1.1823882
• 摩尔折射率: 94.2537 cm^3
• 极化性: 38.808266 Å^3
• 极化表面积: 104.81 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: 6
• 质子供体: 3
• Log P: 2.87
• LOG S: -3.26
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6