4-{4-[(2-ethoxyphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 518666
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(OCC)cccc2)CC1)Cc1cscc1
• Canonical SMILES: CCOc1ccccc1CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C26H27N3O3S/c1-2-32-23-9-4-3-6-20(23)17-27-11-13-28(14-12-27)22-8-5-7-21-24(22)26(31)29(25(21)30)16-19-10-15-33-18-19/h3-10,15,18H,2,11-14,16-17H2,1H3
• InChIKey: VTGWNWSISXEKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-ethoxyphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2-ethoxyphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2-ethoxybenzyl)-1-piperazinyl]-2-(3-thienylmethyl)-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): 2.6121876
• LogD (pH = 7.4): 4.0936594
• Log P: 4.3007874
• 摩尔折射率: 132.233 cm^3
• 极化性: 49.30979 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.86
• LOG S: -4.88
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5