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

• ChemBase编号: 398713
• 分子式: C25H33N5O5
• 平均质量: 483.56002
• 单一同位素质量: 483.24816918
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2nonc2C)CC1)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCN(CC2)c2nonc2C)CC(=O)N(C1=O)CCC(C)C
• InChI: InChI=1S/C25H33N5O5/c1-17(2)9-10-30-22(32)16-25(24(30)33,19-5-7-20(34-4)8-6-19)15-21(31)28-11-13-29(14-12-28)23-18(3)26-35-27-23/h5-8,17H,9-16H2,1-4H3
• InChIKey: FKDXEACQTRKFJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.60763
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.733905
• LogD (pH = 7.4): 1.7339051
• Log P: 1.7339051
• 摩尔折射率: 130.9402 cm^3
• 极化性: 49.180565 Å^3
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.25
• LOG S: -5.0
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 6