1-ethyl-4-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 678543
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(noc1CN(CC1CN(C(=O)C1)CC)C)c1ncccc1
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H21N5O2/c1-3-21-10-12(8-15(21)22)9-20(2)11-14-18-16(19-23-14)13-6-4-5-7-17-13/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: IEJOFUQPKSAPLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1918998
• LogD (pH = 7.4): 0.5069904
• Log P: 0.9570525
• 摩尔折射率: 97.3694 cm^3
• 极化性: 33.420116 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: 0.23
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5