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

• ChemBase编号: 822536
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(n(ccn1)C)CN(CCOc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1OCCN(Cc1nccn1C)C
• InChI: InChI=1S/C16H23N3O2/c1-4-20-14-7-5-6-8-15(14)21-12-11-18(2)13-16-17-9-10-19(16)3/h5-10H,4,11-13H2,1-3H3
• InChIKey: ZHMIQBQHSKEHLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5894693
• LogD (pH = 7.4): 1.8317161
• Log P: 1.9362013
• 摩尔折射率: 83.5432 cm^3
• 极化性: 32.42442 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.12
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8