methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]{[3-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 536597
• 分子式: C15H18F3N3
• 平均质量: 297.3187296
• 单一同位素质量: 297.14528225
• SMILES: C(c1cc(CN(CCn2c(ncc2)C)C)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1cccc(c1)C(F)(F)F)CCn1ccnc1C
• InChI: InChI=1S/C15H18F3N3/c1-12-19-6-7-21(12)9-8-20(2)11-13-4-3-5-14(10-13)15(16,17)18/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: MLIZAUQGTMPKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]{[3-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl[2-(2-methylimidazol-1-yl)ethyl]{[3-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-[3-(trifluoromethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7031705
• LogD (pH = 7.4): 1.5908861
• Log P: 2.8224828
• 摩尔折射率: 76.9556 cm^3
• 极化性: 28.316975 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.59
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6