(2R)-4-[5-(2-ethylphenyl)-4-phenyl-1H-imidazol-1-yl]-2-methylbutan-1-ol

• ChemBase编号: 832492
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: c1(c(ncn1CC[C@H](CO)C)c1ccccc1)c1c(CC)cccc1
• Canonical SMILES: OC[C@@H](CCn1cnc(c1c1ccccc1CC)c1ccccc1)C
• InChI: InChI=1S/C22H26N2O/c1-3-18-9-7-8-12-20(18)22-21(19-10-5-4-6-11-19)23-16-24(22)14-13-17(2)15-25/h4-12,16-17,25H,3,13-15H2,1-2H3/t17-/m1/s1
• InChIKey: NNXCZQVQJPGTNJ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-[5-(2-ethylphenyl)-4-phenyl-1H-imidazol-1-yl]-2-methylbutan-1-ol
• IUPAC传统名: (2R)-4-[5-(2-ethylphenyl)-4-phenylimidazol-1-yl]-2-methylbutan-1-ol
• 别名: (2R)-4-[5-(2-ethylphenyl)-4-phenyl-1H-imidazol-1-yl]-2-methylbutan-1-ol

理论计算性质

JChem

• Acid pKa: 15.47766
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.642494
• LogD (pH = 7.4): 4.8844576
• Log P: 4.8889375
• 摩尔折射率: 103.6035 cm^3
• 极化性: 42.55884 Å^3
• 极化表面积: 38.05 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: 2
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.32
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 7