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

• ChemBase编号: 398400
• 分子式: C18H23F3N4O
• 平均质量: 368.3966296
• 单一同位素质量: 368.18239604
• SMILES: n1c(noc1CN1CC(CC1)N(CC)CC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCN(C1CCN(C1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F)CC
• InChI: InChI=1S/C18H23F3N4O/c1-3-25(4-2)15-9-10-24(11-15)12-16-22-17(23-26-16)13-5-7-14(8-6-13)18(19,20)21/h5-8,15H,3-4,9-12H2,1-2H3
• InChIKey: FNABMXTWULGNNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18374446
• LogD (pH = 7.4): 1.2104627
• Log P: 3.7863424
• 摩尔折射率: 106.0115 cm^3
• 极化性: 35.623802 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -2.18
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3