1-ethyl-3-(2-methylphenyl)-3-[2-(morpholin-4-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 674891
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCOCC1)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCOCC1)c1ccccc1C
• InChI: InChI=1S/C19H24N2O4/c1-3-21-17(23)13-19(18(21)24,15-7-5-4-6-14(15)2)12-16(22)20-8-10-25-11-9-20/h4-7H,3,8-13H2,1-2H3
• InChIKey: YVMHLDIKAYYJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylphenyl)-3-[2-(morpholin-4-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-ethyl-3-(2-methylphenyl)-3-[2-(morpholin-4-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 1-ethyl-3-(2-methylphenyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.601593
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8794743
• LogD (pH = 7.4): 0.87947434
• Log P: 0.87947434
• 摩尔折射率: 93.0949 cm^3
• 极化性: 35.941227 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.31
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3