2-{1-[(2,3-dimethoxyphenyl)methyl]-1H-imidazol-2-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 596446
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(nc2c(n1C)cccc2)c1n(Cc2c(c(OC)ccc2)OC)ccn1
• Canonical SMILES: COc1c(OC)cccc1Cn1ccnc1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H20N4O2/c1-23-16-9-5-4-8-15(16)22-20(23)19-21-11-12-24(19)13-14-7-6-10-17(25-2)18(14)26-3/h4-12H,13H2,1-3H3
• InChIKey: FSNPYNNQAMDHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-1H-imidazol-2-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]imidazol-2-yl}-1-methyl-1,3-benzodiazole
• 别名: 2-[1-(2,3-dimethoxybenzyl)-1H-imidazol-2-yl]-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3358648
• LogD (pH = 7.4): 3.3989537
• Log P: 3.3998318
• 摩尔折射率: 120.3227 cm^3
• 极化性: 39.214878 Å^3
• 极化表面积: 54.1 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: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.04
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 5