2-chloro-4-{1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-1H-imidazol-5-yl}phenol

• ChemBase编号: 843495
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: n1c(c(n(c1)CCOCCO)c1cc(c(cc1)O)Cl)c1ccccc1
• Canonical SMILES: OCCOCCn1cnc(c1c1ccc(c(c1)Cl)O)c1ccccc1
• InChI: InChI=1S/C19H19ClN2O3/c20-16-12-15(6-7-17(16)24)19-18(14-4-2-1-3-5-14)21-13-22(19)8-10-25-11-9-23/h1-7,12-13,23-24H,8-11H2
• InChIKey: PUAGAIRFIFBKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-1H-imidazol-5-yl}phenol
• IUPAC传统名: 2-chloro-4-{3-[2-(2-hydroxyethoxy)ethyl]-5-phenylimidazol-4-yl}phenol
• 别名: 2-chloro-4-{1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-1H-imidazol-5-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.8168035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9924655
• LogD (pH = 7.4): 3.0965405
• Log P: 3.2421558
• 摩尔折射率: 97.8089 cm^3
• 极化性: 40.120964 Å^3
• 极化表面积: 67.51 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: 2
• Log P: 2.9
• LOG S: -3.71
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 7