{2-[2-methoxy-6-(4-phenyl-1H-imidazol-5-yl)phenoxy]ethyl}dimethylamine

• ChemBase编号: 569482
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1c(c(OC)ccc1)OCCN(C)C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-23(2)12-13-25-20-16(10-7-11-17(20)24-3)19-18(21-14-22-19)15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3,(H,21,22)
• InChIKey: CKYAIDTVPRLNEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-methoxy-6-(4-phenyl-1H-imidazol-5-yl)phenoxy]ethyl}dimethylamine
• IUPAC传统名: {2-[2-methoxy-6-(5-phenyl-3H-imidazol-4-yl)phenoxy]ethyl}dimethylamine
• 别名: 2-[2-methoxy-6-(4-phenyl-1H-imidazol-5-yl)phenoxy]-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 12.358246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.052635357
• LogD (pH = 7.4): 1.8575789
• Log P: 3.15838
• 摩尔折射率: 99.7362 cm^3
• 极化性: 41.224266 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.04
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7