1-methyl-2-{1-[(3,4,5-trimethoxyphenyl)methyl]-1H-imidazol-2-yl}-1H-imidazole

• ChemBase编号: 694579
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c2n(ccn2)C)n(Cc2cc(c(c(c2)OC)OC)OC)ccn1
• Canonical SMILES: COc1cc(Cn2ccnc2c2nccn2C)cc(c1OC)OC
• InChI: InChI=1S/C17H20N4O3/c1-20-7-5-18-16(20)17-19-6-8-21(17)11-12-9-13(22-2)15(24-4)14(10-12)23-3/h5-10H,11H2,1-4H3
• InChIKey: WHGOPXMMHDPIBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{1-[(3,4,5-trimethoxyphenyl)methyl]-1H-imidazol-2-yl}-1H-imidazole
• IUPAC传统名: 1-methyl-2-{1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl}imidazole
• 别名: 1-methyl-1'-(3,4,5-trimethoxybenzyl)-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7163104
• LogD (pH = 7.4): 1.8356345
• Log P: 1.8374324
• 摩尔折射率: 110.8302 cm^3
• 极化性: 34.241817 Å^3
• 极化表面积: 63.33 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.23
• 极化表面积: 63.33 Å^2
• 可自由旋转的化学键: 6