2-[2-oxo-2-(2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 61159
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1c2c(C(CC1(C)C)C)cccc2
• Canonical SMILES: CC1CC(C)(C)N(c2c1cccc2)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C22H22N2O3/c1-14-12-22(2,3)24(18-11-7-6-8-15(14)18)19(25)13-23-20(26)16-9-4-5-10-17(16)21(23)27/h4-11,14H,12-13H2,1-3H3
• InChIKey: KDDHBJICVBONAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-2-(2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-oxo-2-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl]isoindole-1,3-dione
• 别名: 2-[2-Oxo-2-(2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl)ethyl]-1H-isoindole-1,3(2H)-dione

登记号

• MDL号: MFCD01956583
• PubChem SID: 162026900
• PubChem CID: 2880983

理论计算性质

• Acid pKa: 10.984849
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.162077
• LogD (pH = 7.4): 3.1619656
• Log P: 3.1620784
• 摩尔折射率: 103.2055 cm^3
• 极化性: 38.91914 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false