2-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 196591
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC1(CC(OCC1)(C)C)C(C)C
• Canonical SMILES: CC(C1(CCOC(C1)(C)C)CCN1C(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C20H27NO3/c1-14(2)20(10-12-24-19(3,4)13-20)9-11-21-17(22)15-7-5-6-8-16(15)18(21)23/h5-8,14H,9-13H2,1-4H3
• InChIKey: WVNVAEDMDSNAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(4-isopropyl-2,2-dimethyloxan-4-yl)ethyl]isoindole-1,3-dione

登记号

• PubChem SID: 164252501
• PubChem CID: 3775142

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4342875
• LogD (pH = 7.4): 3.4342875
• Log P: 3.4342875
• 摩尔折射率: 94.8647 cm^3
• 极化性: 36.18874 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 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