2-{2-[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]ethyl}-3-methylpyridine

• ChemBase编号: 784784
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(c2c(c(c(cc2)OC)C)C)n(ccn1)CCc1ncccc1C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nccn1CCc1ncccc1C
• InChI: InChI=1S/C20H23N3O/c1-14-6-5-10-21-18(14)9-12-23-13-11-22-20(23)17-7-8-19(24-4)16(3)15(17)2/h5-8,10-11,13H,9,12H2,1-4H3
• InChIKey: QSPGMIHIYFWZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]ethyl}-3-methylpyridine
• IUPAC传统名: 2-{2-[2-(4-methoxy-2,3-dimethylphenyl)imidazol-1-yl]ethyl}-3-methylpyridine
• 别名: 2-{2-[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]ethyl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1893551
• LogD (pH = 7.4): 4.273904
• Log P: 4.3111005
• 摩尔折射率: 107.2308 cm^3
• 极化性: 37.459732 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.45
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5