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

• ChemBase编号: 454045
• 分子式: C20H17F5N2O
• 平均质量: 396.353796
• 单一同位素质量: 396.12610427
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(C(F)(F)F)ccc1)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1F)F)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H17F5N2O/c1-12-18(26-19(28-12)16-7-6-15(21)9-17(16)22)11-27(2)10-13-4-3-5-14(8-13)20(23,24)25/h3-9H,10-11H2,1-2H3
• InChIKey: UJPIDSXFXPWHKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4168808
• LogD (pH = 7.4): 4.863845
• Log P: 5.050063
• 摩尔折射率: 106.0583 cm^3
• 极化性: 35.46143 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.93
• LOG S: -5.48
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5