2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-phenoxyacetyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 759875
• 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)COc2ccccc2)CC1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)c3c(C2=O)c(ccc3)N2CCN(CC2)C(=O)COc2ccccc2)ccc1OC
• InChI: InChI=1S/C30H31N3O6/c1-37-25-12-11-21(19-26(25)38-2)13-14-33-29(35)23-9-6-10-24(28(23)30(33)36)31-15-17-32(18-16-31)27(34)20-39-22-7-4-3-5-8-22/h3-12,19H,13-18,20H2,1-2H3
• InChIKey: ZMSNGPVLBFLXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-phenoxyacetyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-phenoxyacetyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(phenoxyacetyl)-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): 3.313851
• LogD (pH = 7.4): 3.3138523
• Log P: 3.3138523
• 摩尔折射率: 147.2175 cm^3
• 极化性: 55.406273 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: 3.75
• LOG S: -4.85
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 7