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

• ChemBase编号: 547127
• 分子式: C20H20F3N3O
• 平均质量: 375.3875096
• 单一同位素质量: 375.15584694
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C20H20F3N3O/c1-26(11-10-15-6-3-2-4-7-15)14-19-24-18(25-27-19)13-16-8-5-9-17(12-16)20(21,22)23/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: RMQACRMFDSMKSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.360114
• LogD (pH = 7.4): 4.866118
• Log P: 5.088585
• 摩尔折射率: 99.2314 cm^3
• 极化性: 36.198975 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.73
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7