3-[4-({5-[4-(2,5-dioxopyrrolidin-3-yl)phenoxy]pentyl}oxy)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 182405
• 分子式: C25H26N2O6
• 平均质量: 450.48374
• 单一同位素质量: 450.17908656
• SMILES: C1(=O)NC(=O)CC1c1ccc(cc1)OCCCCCOc1ccc(C2C(=O)NC(=O)C2)cc1
• Canonical SMILES: O=C1NC(=O)CC1c1ccc(cc1)OCCCCCOc1ccc(cc1)C1CC(=O)NC1=O
• InChI: InChI=1S/C25H26N2O6/c28-22-14-20(24(30)26-22)16-4-8-18(9-5-16)32-12-2-1-3-13-33-19-10-6-17(7-11-19)21-15-23(29)27-25(21)31/h4-11,20-21H,1-3,12-15H2,(H,26,28,30)(H,27,29,31)
• InChIKey: AWTCEAFSXKGJBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({5-[4-(2,5-dioxopyrrolidin-3-yl)phenoxy]pentyl}oxy)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-[4-({5-[4-(2,5-dioxopyrrolidin-3-yl)phenoxy]pentyl}oxy)phenyl]pyrrolidine-2,5-dione

登记号

• PubChem SID: 164238315
• PubChem CID: 3071136

理论计算性质

• Acid pKa: 9.509427
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.901619
• LogD (pH = 7.4): 1.8983303
• Log P: 1.901661
• 摩尔折射率: 118.9702 cm^3
• 极化性: 46.355366 Å^3
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds