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

• ChemBase编号: 539502
• 分子式: C22H23F3N2O3
• 平均质量: 420.4248296
• 单一同位素质量: 420.16607727
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C22H23F3N2O3/c1-14-18(13-27(2)12-16-7-5-6-8-17(16)22(23,24)25)26-21(30-14)15-9-10-19(28-3)20(11-15)29-4/h5-11H,12-13H2,1-4H3
• InChIKey: ZWSZJBDDFPLFHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8350363
• LogD (pH = 7.4): 4.2698374
• Log P: 4.4493165
• 摩尔折射率: 118.5519 cm^3
• 极化性: 41.017937 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -3.94
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5