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

• ChemBase编号: 617886
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(C(C)C)CCOC
• Canonical SMILES: COCCN(C(C)C)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2/c1-12(2)23(7-8-24-3)11-16-21-15(22-25-16)10-13-5-4-6-14(9-13)17(18,19)20/h4-6,9,12H,7-8,10-11H2,1-3H3
• InChIKey: YSVTXHYRKMPUJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.312521
• LogD (pH = 7.4): 3.6096861
• Log P: 3.729657
• 摩尔折射率: 90.0747 cm^3
• 极化性: 33.0147 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: 2.99
• LOG S: -2.33
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6