4-[1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-ethoxyphenol

• ChemBase编号: 648733
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)O)OCC)CC1OCCOC1
• Canonical SMILES: CCOc1cc(ccc1O)c1n(cnc1c1ccccc1)CC1COCCO1
• InChI: InChI=1S/C22H24N2O4/c1-2-27-20-12-17(8-9-19(20)25)22-21(16-6-4-3-5-7-16)23-15-24(22)13-18-14-26-10-11-28-18/h3-9,12,15,18,25H,2,10-11,13-14H2,1H3
• InChIKey: BGHFVHNBBBVRHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-ethoxyphenol
• IUPAC传统名: 4-[3-(1,4-dioxan-2-ylmethyl)-5-phenylimidazol-4-yl]-2-ethoxyphenol
• 别名: 4-[1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.803379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.126927
• LogD (pH = 7.4): 3.3625476
• Log P: 3.3686166
• 摩尔折射率: 106.6683 cm^3
• 极化性: 43.798325 Å^3
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.36
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 6