1-ethyl-4-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}piperazine-2,3-dione

• ChemBase编号: 627095
• 分子式: C17H20FN3O4
• 平均质量: 349.3568032
• 单一同位素质量: 349.14378436
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N1CC(C1)Oc1c(F)cccc1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C17H20FN3O4/c1-2-19-7-8-20(17(24)16(19)23)11-15(22)21-9-12(10-21)25-14-6-4-3-5-13(14)18/h3-6,12H,2,7-11H2,1H3
• InChIKey: MAEFLHSPCALOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}piperazine-2,3-dione
• IUPAC传统名: 1-ethyl-4-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}piperazine-2,3-dione
• 别名: 1-ethyl-4-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}piperazine-2,3-dione

理论计算性质

JChem

• Acid pKa: 18.405367
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.004263027
• LogD (pH = 7.4): -0.0042630266
• Log P: -0.0042630266
• 摩尔折射率: 86.6194 cm^3
• 极化性: 33.239826 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.69
• LOG S: -2.47
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5