[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol

• ChemBase编号: 167162
• 分子式: C14H14Cl2N2O3
• 平均质量: 329.17856
• 单一同位素质量: 328.03814768
• SMILES: C1O[C@@](O[C@H]1CO)(c1c(cc(cc1)Cl)Cl)Cn1ccnc1
• Canonical SMILES: OC[C@H]1CO[C@](O1)(Cn1cncc1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H14Cl2N2O3/c15-10-1-2-12(13(16)5-10)14(8-18-4-3-17-9-18)20-7-11(6-19)21-14/h1-5,9,11,19H,6-8H2/t11-,14-/m0/s1
• InChIKey: VJZJGRMLFMJRGG-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
• IUPAC传统名: [(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
• 别名: (2R,4S)-rel-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolane-4-methanol; cis-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolane-4-methanol

登记号

• CAS号: 61397-58-8
• PubChem SID: 162261295
• PubChem CID: 794639

理论计算性质

• Acid pKa: 14.595739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1478605
• LogD (pH = 7.4): 2.6124668
• Log P: 2.6753886
• 摩尔折射率: 79.0574 cm^3
• 极化性: 30.994545 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

分子性质

理化性质

• 溶解度: Chloroform; DMSO
• 外观: White Solid
• 熔点: 130-132°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D435930

cis-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolane-4-methanol is a Ketoconazole (K186000) fragment that may have modulatory activity on the large conductance calcium-activated potassium channel (BKCa).

参考文献

• Power, E.C. et al.: Bioorg. Med. Chem., 16, 887 (2006)
• Heeres, J. et al.: J. Med. Chem., 22, 1003 (2006)