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

• ChemBase编号: 553471
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1(c(ncc1)c1cc(C#N)ccc1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(Cn2ccnc2c2cccc(c2)C#N)cc(c1OC)OC
• InChI: InChI=1S/C20H19N3O3/c1-24-17-10-15(11-18(25-2)19(17)26-3)13-23-8-7-22-20(23)16-6-4-5-14(9-16)12-21/h4-11H,13H2,1-3H3
• InChIKey: ZKJYIULAECMOEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6517525
• LogD (pH = 7.4): 3.1923466
• Log P: 3.2107775
• 摩尔折射率: 108.7349 cm^3
• 极化性: 38.146137 Å^3
• 极化表面积: 69.3 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: 2.34
• LOG S: -4.01
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6