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

• ChemBase编号: 529223
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(n(cnc1c1ccccc1)C(CO)(CO)C)c1oc(c(c1)C)C
• Canonical SMILES: OCC(n1cnc(c1c1oc(c(c1)C)C)c1ccccc1)(CO)C
• InChI: InChI=1S/C19H22N2O3/c1-13-9-16(24-14(13)2)18-17(15-7-5-4-6-8-15)20-12-21(18)19(3,10-22)11-23/h4-9,12,22-23H,10-11H2,1-3H3
• InChIKey: IWTZEJILNQEMCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3194065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3672059
• LogD (pH = 7.4): 2.4115214
• Log P: 2.4121232
• 摩尔折射率: 93.1622 cm^3
• 极化性: 37.983967 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.22
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5