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

• ChemBase编号: 342051
• 分子式: C21H21F3N2O2
• 平均质量: 390.3988496
• 单一同位素质量: 390.15551258
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN(Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C21H21F3N2O2/c1-14-19(25-20(28-14)16-7-9-18(27-3)10-8-16)13-26(2)12-15-5-4-6-17(11-15)21(22,23)24/h4-11H,12-13H2,1-3H3
• InChIKey: MLUBWYNVMVXLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: {[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• 别名: 1-[2-(4-methoxyphenyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.951179
• LogD (pH = 7.4): 4.412442
• Log P: 4.606988
• 摩尔折射率: 112.0887 cm^3
• 极化性: 38.46751 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.69
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5