3-(2-methoxyphenyl)-1-methyl-3-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 368240
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2c(C)cccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCN(CC2)c2ccccc2C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C25H29N3O4/c1-18-8-4-6-10-20(18)27-12-14-28(15-13-27)23(30)17-25(16-22(29)26(2)24(25)31)19-9-5-7-11-21(19)32-3/h4-11H,12-17H2,1-3H3
• InChIKey: ROBKJAHLZQDZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-methyl-3-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methoxyphenyl)-1-methyl-3-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-methoxyphenyl)-1-methyl-3-{2-[4-(2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3160021
• LogD (pH = 7.4): 2.3216627
• Log P: 2.3217354
• 摩尔折射率: 122.2836 cm^3
• 极化性: 46.64009 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -4.83
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4