5-{[2-(2,5-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-2,4-dimethyl-1,3-thiazole

• ChemBase编号: 504807
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(c2c(ccc(c2)OC)OC)n(Cc2sc(nc2C)C)ccn1
• Canonical SMILES: COc1ccc(cc1c1nccn1Cc1sc(nc1C)C)OC
• InChI: InChI=1S/C17H19N3O2S/c1-11-16(23-12(2)19-11)10-20-8-7-18-17(20)14-9-13(21-3)5-6-15(14)22-4/h5-9H,10H2,1-4H3
• InChIKey: GYWQLCZLAJMSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2,5-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-2,4-dimethyl-1,3-thiazole
• IUPAC传统名: 5-{[2-(2,5-dimethoxyphenyl)imidazol-1-yl]methyl}-2,4-dimethyl-1,3-thiazole
• 别名: 5-{[2-(2,5-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-2,4-dimethyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1591535
• LogD (pH = 7.4): 2.548737
• Log P: 2.5580199
• 摩尔折射率: 100.5748 cm^3
• 极化性: 35.094276 Å^3
• 极化表面积: 49.17 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: 2.57
• LOG S: -3.8
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5