1-{4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl}pyrrolidine-2,5-dione

• ChemBase编号: 194789
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(=O)CCC1=O)CCC(c1ccc(OC(C)C)cc1)C(C)C
• Canonical SMILES: CC(C(c1ccc(cc1)OC(C)C)CCN1C(=O)CCC1=O)C
• InChI: InChI=1S/C19H27NO3/c1-13(2)17(11-12-20-18(21)9-10-19(20)22)15-5-7-16(8-6-15)23-14(3)4/h5-8,13-14,17H,9-12H2,1-4H3
• InChIKey: UOXRIYDHORAUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-[3-(4-isopropoxyphenyl)-4-methylpentyl]pyrrolidine-2,5-dione

登记号

• PubChem SID: 164250699
• PubChem CID: 3702290

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.322226
• LogD (pH = 7.4): 3.322226
• Log P: 3.322226
• 摩尔折射率: 90.4755 cm^3
• 极化性: 35.4931 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 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