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

• ChemBase编号: 663208
• 分子式: C24H22ClN3O3
• 平均质量: 435.90278
• 单一同位素质量: 435.13496926
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cocc2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1ccccc1Cl)N1CCN(CC1)Cc1ccoc1
• InChI: InChI=1S/C24H22ClN3O3/c25-20-6-2-1-4-18(20)15-28-23(29)19-5-3-7-21(22(19)24(28)30)27-11-9-26(10-12-27)14-17-8-13-31-16-17/h1-8,13,16H,9-12,14-15H2
• InChIKey: VTHPGGMWOMIRTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.65
• LOG S: -3.67
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.4473631
• LogD (pH = 7.4): 3.8846612
• Log P: 4.065499
• 摩尔折射率: 121.2336 cm^3
• 极化性: 45.04757 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4