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

• ChemBase编号: 748648
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c(c[nH]c1)CCNCCOc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OCCNCCc1c[nH]cn1
• InChI: InChI=1S/C15H21N3O/c1-2-13-5-3-4-6-15(13)19-10-9-16-8-7-14-11-17-12-18-14/h3-6,11-12,16H,2,7-10H2,1H3,(H,17,18)
• InChIKey: FMOROGUHTQKPHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4018717
• LogD (pH = 7.4): 0.3272061
• Log P: 2.333649
• 摩尔折射率: 76.6324 cm^3
• 极化性: 29.841333 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.04
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 8