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

• ChemBase编号: 854193
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: n1c(c[nH]c1C)CN(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: CN(Cc1c[nH]c(n1)C)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C16H23N3O/c1-12-5-6-16(13(2)9-12)20-8-7-19(4)11-15-10-17-14(3)18-15/h5-6,9-10H,7-8,11H2,1-4H3,(H,17,18)
• InChIKey: VQGMZGRCSIHFSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45201498
• LogD (pH = 7.4): 2.330699
• Log P: 2.6716015
• 摩尔折射率: 82.1086 cm^3
• 极化性: 31.603792 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.11
• LOG S: -2.84
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6