1-{2-[2-(2,3-dimethoxy-5-methylphenyl)phenoxy]ethyl}-1H-imidazole

• ChemBase编号: 395486
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(c(c(cc(c1)C)OC)OC)c1c(OCCn2cncc2)cccc1
• Canonical SMILES: COc1c(OC)cc(cc1c1ccccc1OCCn1cncc1)C
• InChI: InChI=1S/C20H22N2O3/c1-15-12-17(20(24-3)19(13-15)23-2)16-6-4-5-7-18(16)25-11-10-22-9-8-21-14-22/h4-9,12-14H,10-11H2,1-3H3
• InChIKey: YSUDXZAMYYLUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2,3-dimethoxy-5-methylphenyl)phenoxy]ethyl}-1H-imidazole
• IUPAC传统名: 1-{2-[2-(2,3-dimethoxy-5-methylphenyl)phenoxy]ethyl}imidazole
• 别名: 1-{2-[(2',3'-dimethoxy-5'-methylbiphenyl-2-yl)oxy]ethyl}-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0370238
• LogD (pH = 7.4): 3.501468
• Log P: 3.5678058
• 摩尔折射率: 97.5655 cm^3
• 极化性: 38.779324 Å^3
• 极化表面积: 45.51 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: 0
• Log P: 3.01
• LOG S: -4.24
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 7