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

• ChemBase编号: 589638
• 分子式: C27H27N3O5S
• 平均质量: 505.58538
• 单一同位素质量: 505.16714198
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2cscc2)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C27H27N3O5S/c1-34-22-8-3-5-19(25(22)35-2)16-30-26(32)20-6-4-7-21(24(20)27(30)33)28-10-12-29(13-11-28)23(31)15-18-9-14-36-17-18/h3-9,14,17H,10-13,15-16H2,1-2H3
• InChIKey: DTQMWIUVRQXVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dimethoxyphenyl)methyl]-4-{4-[2-(thiophen-3-yl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2,3-dimethoxyphenyl)methyl]-4-{4-[2-(thiophen-3-yl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(2,3-dimethoxybenzyl)-4-[4-(3-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): 3.1230683
• LogD (pH = 7.4): 3.1230693
• Log P: 3.1230693
• 摩尔折射率: 138.3281 cm^3
• 极化性: 51.560013 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -5.23
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5