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

• ChemBase编号: 202930
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC1(CC(OCC1)(CC)C)C(C)C
• Canonical SMILES: CCC1(C)OCCC(C1)(CCN1C(=O)c2c(C1=O)cccc2)C(C)C
• InChI: InChI=1S/C21H29NO3/c1-5-20(4)14-21(15(2)3,11-13-25-20)10-12-22-18(23)16-8-6-7-9-17(16)19(22)24/h6-9,15H,5,10-14H2,1-4H3
• InChIKey: BEJITXVNDNZAGW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258840
• PubChem CID: 3747046

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9568098
• LogD (pH = 7.4): 3.9568098
• Log P: 3.9568098
• 摩尔折射率: 99.3887 cm^3
• 极化性: 38.029076 Å^3
• 极化表面积: 46.61 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

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds