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

• ChemBase编号: 443320
• 分子式: C28H26FN3O5
• 平均质量: 503.5215432
• 单一同位素质量: 503.18564917
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2cc(F)ccc2)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C28H26FN3O5/c1-36-23-11-4-7-19(25(23)37-2)17-32-27(34)21-9-5-10-22(24(21)28(32)35)30-12-14-31(15-13-30)26(33)18-6-3-8-20(29)16-18/h3-11,16H,12-15,17H2,1-2H3
• InChIKey: HAQXHOAZGWOUIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(2,3-dimethoxybenzyl)-4-[4-(3-fluorobenzoyl)-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): 3.5051627
• LogD (pH = 7.4): 3.505164
• Log P: 3.505164
• 摩尔折射率: 137.3873 cm^3
• 极化性: 50.5255 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -5.84
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4