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

• ChemBase编号: 396077
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c(noc1CN1CC(CC1)N(CC)CC)c1ccccc1
• Canonical SMILES: CCN(C1CCN(C1)Cc1onc(n1)c1ccccc1)CC
• InChI: InChI=1S/C17H24N4O/c1-3-21(4-2)15-10-11-20(12-15)13-16-18-17(19-22-16)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3
• InChIKey: FXBZZVDDZYVPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[(3-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): -0.69528407
• LogD (pH = 7.4): 0.33203498
• Log P: 2.9080186
• 摩尔折射率: 100.0378 cm^3
• 极化性: 34.61931 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -0.64
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3