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

• ChemBase编号: 324333
• 分子式: C30H31N3O6
• 平均质量: 529.58364
• 单一同位素质量: 529.22128573
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2c(OC)cccc2)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1ccccc1CC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C30H31N3O6/c1-37-24-12-5-4-8-20(24)18-26(34)32-16-14-31(15-17-32)23-11-7-10-22-27(23)30(36)33(29(22)35)19-21-9-6-13-25(38-2)28(21)39-3/h4-13H,14-19H2,1-3H3
• InChIKey: GVYNWLNMBXLLES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.184955
• LogD (pH = 7.4): 3.184956
• Log P: 3.184956
• 摩尔折射率: 147.6855 cm^3
• 极化性: 55.40122 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -5.29
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 5