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

• ChemBase编号: 466073
• 分子式: C20H20F3N3O2
• 平均质量: 391.3869096
• 单一同位素质量: 391.15076156
• SMILES: n1c(noc1CN(C(c1c(OC)cccc1)C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccccc1C(N(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)C)C
• InChI: InChI=1S/C20H20F3N3O2/c1-13(16-6-4-5-7-17(16)27-3)26(2)12-18-24-19(25-28-18)14-8-10-15(11-9-14)20(21,22)23/h4-11,13H,12H2,1-3H3
• InChIKey: PSZYRADECBJLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methoxyphenyl)ethyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: [1-(2-methoxyphenyl)ethyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: 1-(2-methoxyphenyl)-N-methyl-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9168952
• LogD (pH = 7.4): 4.99947
• Log P: 5.065918
• 摩尔折射率: 111.4232 cm^3
• 极化性: 37.71803 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.31
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5