5-{1-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-4-phenyl-1H-imidazol-5-yl}-2-methoxyphenol

• ChemBase编号: 441755
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)OC)O)CC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(Cn1cnc(c1c1ccc(c(c1)O)OC)c1ccccc1)(CC=C)O
• InChI: InChI=1S/C24H26N2O3/c1-4-13-24(28,14-5-2)16-26-17-25-22(18-9-7-6-8-10-18)23(26)19-11-12-21(29-3)20(27)15-19/h4-12,15,17,27-28H,1-2,13-14,16H2,3H3
• InChIKey: XZAHKVYJYZMJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-4-phenyl-1H-imidazol-5-yl}-2-methoxyphenol
• IUPAC传统名: 5-{3-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-5-phenylimidazol-4-yl}-2-methoxyphenol
• 别名: 5-[1-(2-allyl-2-hydroxypent-4-en-1-yl)-4-phenyl-1H-imidazol-5-yl]-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.628177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.310024
• LogD (pH = 7.4): 4.54389
• Log P: 4.550773
• 摩尔折射率: 115.819 cm^3
• 极化性: 47.02894 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.96
• LOG S: -5.43
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 9