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

• ChemBase编号: 732219
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCN(C(=O)c2occc2)CC1)c1c(C)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)C(=O)c1ccco1)c1ccccc1C
• InChI: InChI=1S/C26H31N3O6/c1-19-7-3-4-8-20(19)26(18-23(31)29(25(26)33)10-6-15-34-2)17-22(30)27-11-13-28(14-12-27)24(32)21-9-5-16-35-21/h3-5,7-9,16H,6,10-15,17-18H2,1-2H3
• InChIKey: FXILUKLWEVEHCE-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-(3-methoxypropyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[4-(2-furoyl)-1-piperazinyl]-2-oxoethyl}-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.598543
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.742586
• LogD (pH = 7.4): 0.7425861
• Log P: 0.7425861
• 摩尔折射率: 128.5634 cm^3
• 极化性: 48.97042 Å^3
• 极化表面积: 100.37 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: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.89
• 极化表面积: 100.37 Å^2
• 可自由旋转的化学键: 7