4-[({[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)methyl]-1-ethylpyrrolidin-2-one

• ChemBase编号: 716902
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: n1c(noc1CN(CC1CN(C(=O)C1)CC)C)c1ccc(cc1)Cl
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1onc(n1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H21ClN4O2/c1-3-22-10-12(8-16(22)23)9-21(2)11-15-19-17(20-24-15)13-4-6-14(18)7-5-13/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: HQYNXIKJGNBISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)methyl]-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-[({[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)methyl]-1-ethylpyrrolidin-2-one
• 别名: 4-{[{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino]methyl}-1-ethyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20654665
• LogD (pH = 7.4): 1.9094679
• Log P: 2.3678946
• 摩尔折射率: 104.7031 cm^3
• 极化性: 36.181675 Å^3
• 极化表面积: 62.47 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: 2.3
• LOG S: -1.12
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5