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

• ChemBase编号: 322807
• 分子式: C19H18N2O5
• 平均质量: 354.35662
• 单一同位素质量: 354.12157169
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)OC)O)C(C(=O)O)CO
• Canonical SMILES: OCC(n1cnc(c1c1ccc(c(c1)O)OC)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H18N2O5/c1-26-16-8-7-13(9-15(16)23)18-17(12-5-3-2-4-6-12)20-11-21(18)14(10-22)19(24)25/h2-9,11,14,22-23H,10H2,1H3,(H,24,25)
• InChIKey: YMDURANLZPFSCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6368914
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.73985356
• LogD (pH = 7.4): -0.7609526
• Log P: 0.9404275
• 摩尔折射率: 94.2537 cm^3
• 极化性: 38.803463 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.89
• LOG S: -3.86
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6