1-methyl-3-{4-[(7-methyloctyl)oxy]phenyl}pyrrolidine-2,5-dione

• ChemBase编号: 181758
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: N1(C(=O)C(CC1=O)c1ccc(cc1)OCCCCCCC(C)C)C
• Canonical SMILES: CC(CCCCCCOc1ccc(cc1)C1CC(=O)N(C1=O)C)C
• InChI: InChI=1S/C20H29NO3/c1-15(2)8-6-4-5-7-13-24-17-11-9-16(10-12-17)18-14-19(22)21(3)20(18)23/h9-12,15,18H,4-8,13-14H2,1-3H3
• InChIKey: SLOINWSHWICARJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{4-[(7-methyloctyl)oxy]phenyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-methyl-3-{4-[(7-methyloctyl)oxy]phenyl}pyrrolidine-2,5-dione

登记号

• PubChem SID: 164237668
• PubChem CID: 3839813

理论计算性质

• Acid pKa: 19.403522
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1385164
• LogD (pH = 7.4): 4.1385164
• Log P: 4.1385164
• 摩尔折射率: 95.137 cm^3
• 极化性: 37.333725 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 9
• 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