2-[2-(4-fluorophenyl)ethyl]-4-[4-(5-phenoxyfuran-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 325150
• 分子式: C31H26FN3O5
• 平均质量: 539.5536432
• 单一同位素质量: 539.18564917
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2oc(cc2)Oc2ccccc2)CC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C31H26FN3O5/c32-22-11-9-21(10-12-22)15-16-35-29(36)24-7-4-8-25(28(24)31(35)38)33-17-19-34(20-18-33)30(37)26-13-14-27(40-26)39-23-5-2-1-3-6-23/h1-14H,15-20H2
• InChIKey: FUMNFQORJFVOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)ethyl]-4-[4-(5-phenoxyfuran-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(4-fluorophenyl)ethyl]-4-[4-(5-phenoxyfuran-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(4-fluorophenyl)ethyl]-4-[4-(5-phenoxy-2-furoyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 极化性: 54.520786 Å^3
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7589912
• LogD (pH = 7.4): 4.758992
• Log P: 4.758992
• 摩尔折射率: 147.1009 cm^3

Provided by Chembridge

• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 5.44
• LOG S: -7.56