5-(2,6-dimethoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 460800
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(n(cnc1c1ccccc1)CC1OCCOC1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1n(cnc1c1ccccc1)CC1OCCOC1)OC
• InChI: InChI=1S/C22H24N2O4/c1-25-18-9-6-10-19(26-2)20(18)22-21(16-7-4-3-5-8-16)23-15-24(22)13-17-14-27-11-12-28-17/h3-10,15,17H,11-14H2,1-2H3
• InChIKey: YZMRVWHKPODAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)-4-phenylimidazole
• 别名: 5-(2,6-dimethoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0540574
• LogD (pH = 7.4): 3.1561928
• Log P: 3.1577027
• 摩尔折射率: 106.402 cm^3
• 极化性: 43.88141 Å^3
• 极化表面积: 54.74 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.57
• 极化表面积: 54.74 Å^2
• 可自由旋转的化学键: 6