1-(1,4-dioxan-2-ylmethyl)-5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 391215
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(n(cnc1c1ccccc1)CC1OCCOC1)c1ncc[nH]1
• Canonical SMILES: C1COC(CO1)Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C17H18N4O2/c1-2-4-13(5-3-1)15-16(17-18-6-7-19-17)21(12-20-15)10-14-11-22-8-9-23-14/h1-7,12,14H,8-11H2,(H,18,19)
• InChIKey: KPCRIEPBBBJNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-5-(1H-imidazol-2-yl)-4-phenylimidazole
• 别名: 3'-(1,4-dioxan-2-ylmethyl)-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.022939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3596913
• LogD (pH = 7.4): 1.7242221
• Log P: 1.73212
• 摩尔折射率: 96.3958 cm^3
• 极化性: 34.96161 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.39
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4