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

• ChemBase编号: 565376
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCOCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1C)(CC(=O)N1CCOCC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H24N2O4/c1-24-20(26)15-23(22(24)28,16-21(27)25-11-13-29-14-12-25)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10H,11-16H2,1H3
• InChIKey: BULDBNMTEXMPFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6564703
• LogD (pH = 7.4): 1.6564704
• Log P: 1.6564704
• 摩尔折射率: 108.4413 cm^3
• 极化性: 43.246304 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: 2.47
• LOG S: -3.85
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4