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

• ChemBase编号: 348227
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: c1(n(ccn1)C)CN(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: CN(Cc1nccn1C)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C16H23N3O/c1-13-5-6-15(14(2)11-13)20-10-9-18(3)12-16-17-7-8-19(16)4/h5-8,11H,9-10,12H2,1-4H3
• InChIKey: YBWOLSKZDBWNLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.44996
• LogD (pH = 7.4): 2.6434243
• Log P: 2.7639074
• 摩尔折射率: 82.4138 cm^3
• 极化性: 31.601038 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.63
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6