(1S,2S)-2-{5-[4-(2-hydroxyethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}cyclohexan-1-ol

• ChemBase编号: 567797
• 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)c1ccc(cc1)OCCO)[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: OCCOc1ccc(cc1)c1c(ncn1[C@H]1CCCC[C@@H]1O)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-14-15-28-19-12-10-18(11-13-19)23-22(17-6-2-1-3-7-17)24-16-25(23)20-8-4-5-9-21(20)27/h1-3,6-7,10-13,16,20-21,26-27H,4-5,8-9,14-15H2/t20-,21-/m0/s1
• InChIKey: YMOQPYPJIRFOMZ-SFTDATJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4131975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.309906
• LogD (pH = 7.4): 3.5508933
• Log P: 3.5553477
• 摩尔折射率: 108.8186 cm^3
• 极化性: 44.921093 Å^3
• 极化表面积: 67.51 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: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.78
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 6