2-{5-[2-(2-hydroxyethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}acetic acid

• ChemBase编号: 537004
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)O)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1n(cnc1c1ccccc1)CC(=O)O
• InChI: InChI=1S/C19H18N2O4/c22-10-11-25-16-9-5-4-8-15(16)19-18(14-6-2-1-3-7-14)20-13-21(19)12-17(23)24/h1-9,13,22H,10-12H2,(H,23,24)
• InChIKey: SHIRHMBSROTGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(2-hydroxyethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}acetic acid
• IUPAC传统名: {5-[2-(2-hydroxyethoxy)phenyl]-4-phenylimidazol-1-yl}acetic acid
• 别名: {5-[2-(2-hydroxyethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0224843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97297645
• LogD (pH = 7.4): -0.6119514
• Log P: 1.2126173
• 摩尔折射率: 92.5275 cm^3
• 极化性: 38.21636 Å^3
• 极化表面积: 84.58 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: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.89
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 7