ethyl(2-methoxyethyl)[(2-phenyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 776031
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c([nH]cc1CN(CCOC)CC)c1ccccc1
• Canonical SMILES: COCCN(Cc1c[nH]c(n1)c1ccccc1)CC
• InChI: InChI=1S/C15H21N3O/c1-3-18(9-10-19-2)12-14-11-16-15(17-14)13-7-5-4-6-8-13/h4-8,11H,3,9-10,12H2,1-2H3,(H,16,17)
• InChIKey: NPOCJONUKIHYMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(2-methoxyethyl)[(2-phenyl-1H-imidazol-4-yl)methyl]amine
• IUPAC传统名: ethyl(2-methoxyethyl)[(2-phenyl-1H-imidazol-4-yl)methyl]amine
• 别名: N-ethyl-2-methoxy-N-[(2-phenyl-1H-imidazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 12.195243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08323348
• LogD (pH = 7.4): 1.7657621
• Log P: 2.2122471
• 摩尔折射率: 87.927 cm^3
• 极化性: 30.69566 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.11
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5