methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]{[4-(trifluoromethoxy)phenyl]methyl}amine

• ChemBase编号: 574516
• 分子式: C15H18F3N3O
• 平均质量: 313.3181296
• 单一同位素质量: 313.14019687
• SMILES: n1(c(ncc1)C)CCN(Cc1ccc(OC(F)(F)F)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)OC(F)(F)F)CCn1ccnc1C
• InChI: InChI=1S/C15H18F3N3O/c1-12-19-7-8-21(12)10-9-20(2)11-13-3-5-14(6-4-13)22-15(16,17)18/h3-8H,9-11H2,1-2H3
• InChIKey: MKJIAUCJFBRLFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]{[4-(trifluoromethoxy)phenyl]methyl}amine
• IUPAC传统名: methyl[2-(2-methylimidazol-1-yl)ethyl]{[4-(trifluoromethoxy)phenyl]methyl}amine
• 别名: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-[4-(trifluoromethoxy)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18516104
• LogD (pH = 7.4): 2.1067424
• Log P: 3.3757458
• 摩尔折射率: 74.0522 cm^3
• 极化性: 29.07007 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.03
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7