2-[5-(3-chloro-2,6-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropane-1,3-diol

• ChemBase编号: 498251
• 分子式: C19H17ClF2N2O2
• 平均质量: 378.8002864
• 单一同位素质量: 378.09466191
• SMILES: c1(c2c(c(ccc2F)Cl)F)n(cnc1c1ccccc1)C(CO)(CO)C
• Canonical SMILES: OCC(n1cnc(c1c1c(F)ccc(c1F)Cl)c1ccccc1)(CO)C
• InChI: InChI=1S/C19H17ClF2N2O2/c1-19(9-25,10-26)24-11-23-17(12-5-3-2-4-6-12)18(24)15-14(21)8-7-13(20)16(15)22/h2-8,11,25-26H,9-10H2,1H3
• InChIKey: NOAYHSRFPLAUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-chloro-2,6-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropane-1,3-diol
• IUPAC传统名: 2-[5-(3-chloro-2,6-difluorophenyl)-4-phenylimidazol-1-yl]-2-methylpropane-1,3-diol
• 别名: 2-[5-(3-chloro-2,6-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropane-1,3-diol

理论计算性质

JChem

• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.320721
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.468762
• LogD (pH = 7.4): 3.5275276
• Log P: 3.5283422
• 摩尔折射率: 95.818 cm^3
• 极化性: 38.77321 Å^3

Provided by Chembridge

• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.77
• LOG S: -5.18