1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 449151
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: n1c(noc1CN1CC(CC1)N(CC)CC)c1cc(Cl)ccc1
• Canonical SMILES: CCN(C1CCN(C1)Cc1onc(n1)c1cccc(c1)Cl)CC
• InChI: InChI=1S/C17H23ClN4O/c1-3-22(4-2)15-8-9-21(11-15)12-16-19-17(20-23-16)13-6-5-7-14(18)10-13/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3
• InChIKey: WJLBJNQIWMPKHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12986882
• LogD (pH = 7.4): 0.89640397
• Log P: 3.4722068
• 摩尔折射率: 104.8426 cm^3
• 极化性: 36.475292 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: 3.53
• LOG S: -1.41
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3