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

• ChemBase编号: 507077
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: C1(C(=O)N2CCN(Cc3nc(on3)C)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C15H23N5O3/c1-3-19-9-12(8-14(19)21)15(22)20-6-4-18(5-7-20)10-13-16-11(2)23-17-13/h12H,3-10H2,1-2H3
• InChIKey: WPRQDQPHXPJLCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8606127
• LogD (pH = 7.4): -0.83716184
• Log P: -0.8368545
• 摩尔折射率: 84.8349 cm^3
• 极化性: 31.880526 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.35
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4