[2-(2,6-dimethylphenoxy)ethyl](ethyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 580036
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(c(nc[nH]1)C)CN(CCOc1c(cccc1C)C)CC
• Canonical SMILES: CCN(Cc1[nH]cnc1C)CCOc1c(C)cccc1C
• InChI: InChI=1S/C17H25N3O/c1-5-20(11-16-15(4)18-12-19-16)9-10-21-17-13(2)7-6-8-14(17)3/h6-8,12H,5,9-11H2,1-4H3,(H,18,19)
• InChIKey: DKBIKDVWQZOFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,6-dimethylphenoxy)ethyl](ethyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: [2-(2,6-dimethylphenoxy)ethyl](ethyl)[(5-methyl-3H-imidazol-4-yl)methyl]amine
• 别名: 2-(2,6-dimethylphenoxy)-N-ethyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]ethanamine

理论计算性质

Provided by Chembridge

• Log P: 3.59
• LOG S: -3.35
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 87.4077 cm^3
• 极化性: 33.45133 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
• Acid pKa: 14.055652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35092866
• LogD (pH = 7.4): 2.1383247
• Log P: 2.8752441