2-methyl-2-{4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H-imidazol-1-yl}propane-1,3-diol

• ChemBase编号: 560271
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(n(cnc1c1ccccc1)C(CO)(CO)C)c1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1c1c(ncn1C(CO)(CO)C)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-3-13-27-19-12-8-7-11-18(19)21-20(17-9-5-4-6-10-17)23-16-24(21)22(2,14-25)15-26/h3-12,16,25-26H,1,13-15H2,2H3
• InChIKey: GXZSNBKYXBPPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-{4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H-imidazol-1-yl}propane-1,3-diol
• IUPAC传统名: 2-methyl-2-{4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]imidazol-1-yl}propane-1,3-diol
• 别名: 2-{5-[2-(allyloxy)phenyl]-4-phenyl-1H-imidazol-1-yl}-2-methylpropane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.321808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0695627
• LogD (pH = 7.4): 3.2102654
• Log P: 3.2124722
• 摩尔折射率: 106.2063 cm^3
• 极化性: 43.588303 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.41
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 8