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

• ChemBase编号: 439385
• 分子式: C25H29N3O7
• 平均质量: 483.51366
• 单一同位素质量: 483.20055028
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(C(=O)c2occc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)C(=O)c1ccco1)c1ccccc1OC
• InChI: InChI=1S/C25H29N3O7/c1-33-15-13-28-22(30)17-25(24(28)32,18-6-3-4-7-19(18)34-2)16-21(29)26-9-11-27(12-10-26)23(31)20-8-5-14-35-20/h3-8,14H,9-13,15-17H2,1-2H3
• InChIKey: FFKKJRSUPCKWIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.50341
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.011533627
• LogD (pH = 7.4): 0.011533699
• Log P: 0.0115337
• 摩尔折射率: 125.12 cm^3
• 极化性: 47.928436 Å^3
• 极化表面积: 109.6 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: 1.03
• LOG S: -3.09
• 极化表面积: 109.6 Å^2
• 可自由旋转的化学键: 6