{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl){[2-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 352382
• 分子式: C18H24F3N3O3S
• 平均质量: 419.4616696
• 单一同位素质量: 419.1490473
• SMILES: c1(n(c(cn1)CN(Cc1c(C(F)(F)F)cccc1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H24F3N3O3S/c1-4-28(25,26)17-22-11-15(24(17)9-10-27-3)13-23(2)12-14-7-5-6-8-16(14)18(19,20)21/h5-8,11H,4,9-10,12-13H2,1-3H3
• InChIKey: QTFDKCQRWVMGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl){[2-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl){[2-(trifluoromethyl)phenyl]methyl}amine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[2-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1806438
• LogD (pH = 7.4): 2.5220811
• Log P: 2.5287516
• 摩尔折射率: 102.102 cm^3
• 极化性: 38.893543 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -0.9
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7