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

• ChemBase编号: 405651
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1cc(c(cc1)OC)CN(C)C
• Canonical SMILES: COc1ccc(cc1CN(C)C)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C19H21N3O/c1-22(2)12-16-11-15(9-10-17(16)23-3)19-18(20-13-21-19)14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3,(H,20,21)
• InChIKey: OUYJTOBYLUUNOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.816044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32130563
• LogD (pH = 7.4): 2.3987625
• Log P: 3.2388034
• 摩尔折射率: 93.7966 cm^3
• 极化性: 38.75213 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 4.35
• LOG S: -4.15
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5