[2-(2-chloro-6-fluorophenyl)ethyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 397849
• 分子式: C14H17ClFN3
• 平均质量: 281.7562832
• 单一同位素质量: 281.10950346
• SMILES: n1c([nH]cc1C)CN(CCc1c(F)cccc1Cl)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)CCc1c(F)cccc1Cl
• InChI: InChI=1S/C14H17ClFN3/c1-10-8-17-14(18-10)9-19(2)7-6-11-12(15)4-3-5-13(11)16/h3-5,8H,6-7,9H2,1-2H3,(H,17,18)
• InChIKey: CWJJQHRNCZLUFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010848
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1852347
• LogD (pH = 7.4): 2.5822375
• Log P: 2.76059
• 摩尔折射率: 75.8628 cm^3
• 极化性: 28.855997 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -2.89
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5