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

• ChemBase编号: 336698
• 分子式: C30H31N3O5
• 平均质量: 513.58424
• 单一同位素质量: 513.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2cc(ccc2)C)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C30H31N3O5/c1-20-7-4-8-21(17-20)18-26(34)32-15-13-31(14-16-32)24-11-6-10-23-27(24)30(36)33(29(23)35)19-22-9-5-12-25(37-2)28(22)38-3/h4-12,17H,13-16,18-19H2,1-3H3
• InChIKey: DOSIKDHHQIHKHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dimethoxyphenyl)methyl]-4-{4-[2-(3-methylphenyl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2,3-dimethoxyphenyl)methyl]-4-{4-[2-(3-methylphenyl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(2,3-dimethoxybenzyl)-4-{4-[(3-methylphenyl)acetyl]-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): 3.8560476
• LogD (pH = 7.4): 3.8560486
• Log P: 3.8560486
• 摩尔折射率: 146.2635 cm^3
• 极化性: 54.63266 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: 3.5
• LOG S: -5.93
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5