2-(3-chlorophenyl)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 828830
• 分子式: C23H20ClN3O3
• 平均质量: 421.8762
• 单一同位素质量: 421.1193192
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2occc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C23H20ClN3O3/c24-16-4-1-5-17(14-16)27-22(28)19-7-2-8-20(21(19)23(27)29)26-11-9-25(10-12-26)15-18-6-3-13-30-18/h1-8,13-14H,9-12,15H2
• InChIKey: PQDZRBLFNGKQTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(3-chlorophenyl)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(3-chlorophenyl)-4-[4-(2-furylmethyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2923765
• LogD (pH = 7.4): 3.7351332
• Log P: 3.9189854
• 摩尔折射率: 116.2761 cm^3
• 极化性: 43.574467 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.74
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4