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

• ChemBase编号: 424753
• 分子式: C17H23F3N4O
• 平均质量: 356.3859296
• 单一同位素质量: 356.18239604
• SMILES: n1c(noc1CN(CCN(CC)CC)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCN(CCN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)C)CC
• InChI: InChI=1S/C17H23F3N4O/c1-4-24(5-2)11-10-23(3)12-15-21-16(22-25-15)13-6-8-14(9-7-13)17(18,19)20/h6-9H,4-5,10-12H2,1-3H3
• InChIKey: IEGAOSPONYENTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2917434
• LogD (pH = 7.4): 1.5770763
• Log P: 3.8261023
• 摩尔折射率: 103.4449 cm^3
• 极化性: 34.507565 Å^3
• 极化表面积: 45.4 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: 3.83
• LOG S: -2.09
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5