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

• ChemBase编号: 770840
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: n1c(c[nH]c1C)CN(Cc1ccc(cc1)CC)CC
• Canonical SMILES: CCN(Cc1c[nH]c(n1)C)Cc1ccc(cc1)CC
• InChI: InChI=1S/C16H23N3/c1-4-14-6-8-15(9-7-14)11-19(5-2)12-16-10-17-13(3)18-16/h6-10H,4-5,11-12H2,1-3H3,(H,17,18)
• InChIKey: RYFUTIANMXERLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9794784
• LogD (pH = 7.4): 2.540136
• Log P: 3.0399804
• 摩尔折射率: 80.4774 cm^3
• 极化性: 31.027918 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -2.97
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6