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

• ChemBase编号: 560244
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(c2c(c(OC)ccc2)OC)n(ccn1)CCSc1n(ccn1)C
• Canonical SMILES: COc1c(OC)cccc1c1nccn1CCSc1nccn1C
• InChI: InChI=1S/C17H20N4O2S/c1-20-9-7-19-17(20)24-12-11-21-10-8-18-16(21)13-5-4-6-14(22-2)15(13)23-3/h4-10H,11-12H2,1-3H3
• InChIKey: LMWQWPGGNPGSAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-imidazole
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-1-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}imidazole
• 别名: 2-(2,3-dimethoxyphenyl)-1-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.156167
• LogD (pH = 7.4): 2.7346194
• Log P: 2.7475882
• 摩尔折射率: 106.3134 cm^3
• 极化性: 37.28601 Å^3
• 极化表面积: 54.1 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: 2.47
• LOG S: -3.82
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 7