2-(3,4-dimethoxyphenyl)-4-{4-[2-(thiophen-2-yl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 369324
• 分子式: C26H25N3O5S
• 平均质量: 491.5588
• 单一同位素质量: 491.15149192
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2sccc2)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)Cc1cccs1
• InChI: InChI=1S/C26H25N3O5S/c1-33-21-9-8-17(15-22(21)34-2)29-25(31)19-6-3-7-20(24(19)26(29)32)27-10-12-28(13-11-27)23(30)16-18-5-4-14-35-18/h3-9,14-15H,10-13,16H2,1-2H3
• InChIKey: BPWZYRIFKQZQEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-4-{4-[2-(thiophen-2-yl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-4-{4-[2-(thiophen-2-yl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(3,4-dimethoxyphenyl)-4-[4-(2-thienylacetyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1889935
• LogD (pH = 7.4): 3.188994
• Log P: 3.188994
• 摩尔折射率: 133.2772 cm^3
• 极化性: 50.088608 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -5.28
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4