2-(2,3-dimethoxyphenyl)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-imidazole

• ChemBase编号: 334891
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c2c(c(OC)ccc2)OC)n(Cc2n(cnc2)CC)ccn1
• Canonical SMILES: COc1c(OC)cccc1c1nccn1Cc1cncn1CC
• InChI: InChI=1S/C17H20N4O2/c1-4-20-12-18-10-13(20)11-21-9-8-19-17(21)14-6-5-7-15(22-2)16(14)23-3/h5-10,12H,4,11H2,1-3H3
• InChIKey: TWOFRELCEFBUSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-imidazole
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-1-[(3-ethylimidazol-4-yl)methyl]imidazole
• 别名: 2-(2,3-dimethoxyphenyl)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98132026
• LogD (pH = 7.4): 1.8027271
• Log P: 1.8943678
• 摩尔折射率: 99.0277 cm^3
• 极化性: 34.21769 Å^3
• 极化表面积: 54.1 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.49
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 6