1-ethyl-3-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 406722
• 分子式: C22H24F3N5O4
• 平均质量: 479.4522696
• 单一同位素质量: 479.17803893
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCN(c2nonc2C)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1nonc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N5O4/c1-3-30-18(32)13-21(20(30)33,15-5-4-6-16(11-15)22(23,24)25)12-17(31)28-7-9-29(10-8-28)19-14(2)26-34-27-19/h4-6,11H,3,7-10,12-13H2,1-2H3
• InChIKey: AJEPBOZWPOLMDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-ethyl-3-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-ethyl-3-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1-piperazinyl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.609667
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5153146
• LogD (pH = 7.4): 1.5153147
• Log P: 1.5153147
• 摩尔折射率: 116.7771 cm^3
• 极化性: 42.394524 Å^3
• 极化表面积: 99.85 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: 1.76
• LOG S: -5.51
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4