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

• ChemBase编号: 437695
• 分子式: C22H23F3N2O2
• 平均质量: 404.4254296
• 单一同位素质量: 404.17116265
• SMILES: c1(nc(c(o1)C)CN(Cc1ccc(C(F)(F)F)cc1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN(Cc1ccc(cc1)C(F)(F)F)C)C
• InChI: InChI=1S/C22H23F3N2O2/c1-4-28-20-8-6-5-7-18(20)21-26-19(15(2)29-21)14-27(3)13-16-9-11-17(12-10-16)22(23,24)25/h5-12H,4,13-14H2,1-3H3
• InChIKey: CUPXQXMTQDXUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(trifluoromethyl)phenyl]methyl}amine
• 别名: 1-[2-(2-ethoxyphenyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2735581
• LogD (pH = 7.4): 4.7560234
• Log P: 4.9637957
• 摩尔折射率: 116.8373 cm^3
• 极化性: 40.304646 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.2
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5