1-methyl-4-phenyl-5-(2,4,5-trimethoxyphenyl)-1H-imidazole

• ChemBase编号: 582670
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(c2c(cc(c(c2)OC)OC)OC)c(ncn1C)c1ccccc1
• Canonical SMILES: COc1cc(OC)c(cc1c1n(C)cnc1c1ccccc1)OC
• InChI: InChI=1S/C19H20N2O3/c1-21-12-20-18(13-8-6-5-7-9-13)19(21)14-10-16(23-3)17(24-4)11-15(14)22-2/h5-12H,1-4H3
• InChIKey: CIMRNRBRMYUCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-5-(2,4,5-trimethoxyphenyl)-1H-imidazole
• IUPAC传统名: 1-methyl-4-phenyl-5-(2,4,5-trimethoxyphenyl)imidazole
• 别名: 1-methyl-4-phenyl-5-(2,4,5-trimethoxyphenyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0314736
• LogD (pH = 7.4): 3.202917
• Log P: 3.2057402
• 摩尔折射率: 93.077 cm^3
• 极化性: 38.400578 Å^3
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.94
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 5