[2-(2-ethylphenoxy)ethyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 828020
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c([nH]cc1)CN(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C15H21N3O/c1-3-13-6-4-5-7-14(13)19-11-10-18(2)12-15-16-8-9-17-15/h4-9H,3,10-12H2,1-2H3,(H,16,17)
• InChIKey: RRPUBVSNUVAXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-ethylphenoxy)ethyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [2-(2-ethylphenoxy)ethyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: 2-(2-ethylphenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 12.6187105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0775262
• LogD (pH = 7.4): 2.3541834
• Log P: 2.4713786
• 摩尔折射率: 77.0769 cm^3
• 极化性: 29.9175 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: 2.87
• LOG S: -2.54
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7