{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 638928
• 分子式: C20H18F4N2O
• 平均质量: 378.3633328
• 单一同位素质量: 378.13552609
• SMILES: c1(nc(c(o1)C)CN(Cc1ccc(C(F)(F)F)cc1)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1F)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H18F4N2O/c1-13-18(25-19(27-13)16-5-3-4-6-17(16)21)12-26(2)11-14-7-9-15(10-8-14)20(22,23)24/h3-10H,11-12H2,1-2H3
• InChIKey: OXWCDWRHXAJSTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: {[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(trifluoromethyl)phenyl]methyl}amine
• 别名: 1-[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[4-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2235222
• LogD (pH = 7.4): 4.7020984
• Log P: 4.907361
• 摩尔折射率: 105.8419 cm^3
• 极化性: 35.677082 Å^3
• 极化表面积: 29.27 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: 4.78
• LOG S: -5.1
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5