2-[2-(3-methoxyphenyl)ethyl]-4-[4-(2-oxo-2-phenylacetyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 600250
• 分子式: C29H27N3O5
• 平均质量: 497.54178
• 单一同位素质量: 497.19507098
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C(=O)c2ccccc2)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C29H27N3O5/c1-37-22-10-5-7-20(19-22)13-14-32-27(34)23-11-6-12-24(25(23)28(32)35)30-15-17-31(18-16-30)29(36)26(33)21-8-3-2-4-9-21/h2-12,19H,13-18H2,1H3
• InChIKey: FZNDKWGFQZJKFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(2-oxo-2-phenylacetyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(2-oxo-2-phenylacetyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3-methoxyphenyl)ethyl]-4-{4-[oxo(phenyl)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): 3.668452
• LogD (pH = 7.4): 3.6684532
• Log P: 3.6684532
• 摩尔折射率: 140.4042 cm^3
• 极化性: 52.247314 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -5.45
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6