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

• ChemBase编号: 700802
• 分子式: C21H23N3O4S
• 平均质量: 413.49002
• 单一同位素质量: 413.14092723
• SMILES: C1(=O)c2c(C(=O)N1CCOC)cccc2N1CCN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C21H23N3O4S/c1-28-11-10-24-20(26)16-3-2-4-17(19(16)21(24)27)22-6-8-23(9-7-22)18(25)13-15-5-12-29-14-15/h2-5,12,14H,6-11,13H2,1H3
• InChIKey: GEBXINMKLKGDKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6669621
• LogD (pH = 7.4): 1.6669631
• Log P: 1.6669631
• 摩尔折射率: 111.8326 cm^3
• 极化性: 41.332504 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -3.77
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5