ethyl[(2-fluorophenyl)methyl][(4-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 463941
• 分子式: C14H18FN3
• 平均质量: 247.3112232
• 单一同位素质量: 247.14847581
• SMILES: c1(c(nc[nH]1)C)CN(Cc1c(F)cccc1)CC
• Canonical SMILES: CCN(Cc1[nH]cnc1C)Cc1ccccc1F
• InChI: InChI=1S/C14H18FN3/c1-3-18(9-14-11(2)16-10-17-14)8-12-6-4-5-7-13(12)15/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
• InChIKey: KFLAZFOZDUAEEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055418
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.47443756
• LogD (pH = 7.4): 1.8958399
• Log P: 2.0715268
• 摩尔折射率: 71.6021 cm^3
• 极化性: 27.037148 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: 2.46
• LOG S: -2.1
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5