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

• ChemBase编号: 724886
• 分子式: C24H31N5O5
• 平均质量: 469.53344
• 单一同位素质量: 469.23251912
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCN(c2nonc2C)CC1)c1c(C)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1nonc1C)c1ccccc1C
• InChI: InChI=1S/C24H31N5O5/c1-17-7-4-5-8-19(17)24(16-21(31)29(23(24)32)9-6-14-33-3)15-20(30)27-10-12-28(13-11-27)22-18(2)25-34-26-22/h4-5,7-8H,6,9-16H2,1-3H3
• InChIKey: GPYOUBGDGXSXAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.598543
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.80706376
• LogD (pH = 7.4): 0.8070639
• Log P: 0.8070639
• 摩尔折射率: 127.0049 cm^3
• 极化性: 47.291885 Å^3
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.14
• LOG S: -4.13
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 7