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

• ChemBase编号: 568373
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CCn1cncc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CCn1cncc1
• InChI: InChI=1S/C17H18F3N5O/c1-24(7-8-25-6-5-21-12-25)11-16-22-15(23-26-16)10-13-3-2-4-14(9-13)17(18,19)20/h2-6,9,12H,7-8,10-11H2,1H3
• InChIKey: SGDSPDZJOKEQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-1-yl)ethyl](methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: [2-(imidazol-1-yl)ethyl](methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 2-(1H-imidazol-1-yl)-N-methyl-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): 1.2859558
• LogD (pH = 7.4): 2.808686
• Log P: 2.9329693
• 摩尔折射率: 91.8043 cm^3
• 极化性: 33.147728 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.17
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7