ethyl[(2-fluoro-5-methoxyphenyl)methyl][(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 823927
• 分子式: C15H20FN3O
• 平均质量: 277.3372032
• 单一同位素质量: 277.1590405
• SMILES: c1(n(ccn1)C)CN(Cc1c(ccc(c1)OC)F)CC
• Canonical SMILES: CCN(Cc1nccn1C)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C15H20FN3O/c1-4-19(11-15-17-7-8-18(15)2)10-12-9-13(20-3)5-6-14(12)16/h5-9H,4,10-11H2,1-3H3
• InChIKey: JYNSHIGAKFUVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(2-fluoro-5-methoxyphenyl)methyl][(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: ethyl[(2-fluoro-5-methoxyphenyl)methyl][(1-methylimidazol-2-yl)methyl]amine
• 别名: N-(2-fluoro-5-methoxybenzyl)-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): 1.3832942
• LogD (pH = 7.4): 2.129213
• Log P: 2.1593268
• 摩尔折射率: 77.82 cm^3
• 极化性: 29.558268 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: 2.51
• LOG S: -2.36
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6