(1S,2S)-2-[5-(2,6-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]cyclohexan-1-ol

• ChemBase编号: 461332
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(OC)cccc1OC)[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: COc1cccc(c1c1n(cnc1c1ccccc1)[C@H]1CCCC[C@@H]1O)OC
• InChI: InChI=1S/C23H26N2O3/c1-27-19-13-8-14-20(28-2)21(19)23-22(16-9-4-3-5-10-16)24-15-25(23)17-11-6-7-12-18(17)26/h3-5,8-10,13-15,17-18,26H,6-7,11-12H2,1-2H3/t17-,18-/m0/s1
• InChIKey: MCIXAGJEKZDWHY-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-[5-(2,6-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-[5-(2,6-dimethoxyphenyl)-4-phenylimidazol-1-yl]cyclohexan-1-ol
• 别名: (1S*,2S*)-2-[5-(2,6-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.511433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9892263
• LogD (pH = 7.4): 4.0863533
• Log P: 4.0877786
• 摩尔折射率: 108.9895 cm^3
• 极化性: 44.991905 Å^3
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.62
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 5