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

• ChemBase编号: 708022
• 分子式: C31H33N3O6
• 平均质量: 543.61022
• 单一同位素质量: 543.23693579
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)COc2ccc(cc2)C)CC1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)c3c(C2=O)c(ccc3)N2CCN(CC2)C(=O)COc2ccc(cc2)C)ccc1OC
• InChI: InChI=1S/C31H33N3O6/c1-21-7-10-23(11-8-21)40-20-28(35)33-17-15-32(16-18-33)25-6-4-5-24-29(25)31(37)34(30(24)36)14-13-22-9-12-26(38-2)27(19-22)39-3/h4-12,19H,13-18,20H2,1-3H3
• InChIKey: GMNHHMROEHASMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.562822
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.8272727
• LogD (pH = 7.4): 3.8272736
• Log P: 3.8272736
• 摩尔折射率: 152.2587 cm^3
• 极化性: 57.167103 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.45
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 7