1-ethyl-3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 314831
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCN(C(=O)c2occc2)CC1)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)C(=O)c1ccco1)c1ccccc1C
• InChI: InChI=1S/C24H27N3O5/c1-3-27-21(29)16-24(23(27)31,18-8-5-4-7-17(18)2)15-20(28)25-10-12-26(13-11-25)22(30)19-9-6-14-32-19/h4-9,14H,3,10-13,15-16H2,1-2H3
• InChIKey: YBYBLNGPARWHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-ethyl-3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione
• 别名: 1-ethyl-3-{2-[4-(2-furoyl)-1-piperazinyl]-2-oxoethyl}-3-(2-methylphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.601593
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0864097
• LogD (pH = 7.4): 1.0864098
• Log P: 1.0864098
• 摩尔折射率: 117.4031 cm^3
• 极化性: 44.579834 Å^3
• 极化表面积: 91.14 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.9
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4