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

• ChemBase编号: 350426
• 分子式: C20H20F3N3O2
• 平均质量: 391.3869096
• 单一同位素质量: 391.15076156
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CCOc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CCOc1ccccc1
• InChI: InChI=1S/C20H20F3N3O2/c1-26(10-11-27-17-8-3-2-4-9-17)14-19-24-18(25-28-19)13-15-6-5-7-16(12-15)20(21,22)23/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: RWRCRAIWQOCZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-phenoxyethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl(2-phenoxyethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-2-phenoxy-N-({3-[3-(trifluoromethyl)benzyl]-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): 3.649022
• LogD (pH = 7.4): 4.6358905
• Log P: 4.6870875
• 摩尔折射率: 100.416 cm^3
• 极化性: 37.00068 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.21
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8