4-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 859893
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CN2CC(=O)NCC2)CCC1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O3/c24-15-11-22(10-8-19-15)12-16(25)23-9-4-7-14(23)18-20-17(21-26-18)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,19,24)
• InChIKey: WWESNEAFPMDYBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}piperazin-2-one
• 别名: 4-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.6512785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75468075
• LogD (pH = 7.4): 0.79436564
• Log P: 0.7948963
• 摩尔折射率: 105.7759 cm^3
• 极化性: 36.645866 Å^3
• 极化表面积: 91.57 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: 1
• Log P: 0.56
• LOG S: -2.27
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4