1-{2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 200038
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: N1(C(=O)CCC1=O)CCC1(c2c(OC)cccc2)CC(OCC1)(C)C
• Canonical SMILES: COc1ccccc1C1(CCOC(C1)(C)C)CCN1C(=O)CCC1=O
• InChI: InChI=1S/C20H27NO4/c1-19(2)14-20(11-13-25-19,15-6-4-5-7-16(15)24-3)10-12-21-17(22)8-9-18(21)23/h4-7H,8-14H2,1-3H3
• InChIKey: OOHUFZDEXYJZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-{2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}pyrrolidine-2,5-dione

登记号

• PubChem SID: 164255948
• PubChem CID: 3145032

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9919378
• LogD (pH = 7.4): 1.9919378
• Log P: 1.9919378
• 摩尔折射率: 95.2399 cm^3
• 极化性: 37.30707 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 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