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

• ChemBase编号: 685314
• 分子式: C22H22N4O3S
• 平均质量: 422.50008
• 单一同位素质量: 422.14126158
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cocc2)CC1)C(c1nccs1)C
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1C(c1nccs1)C)N1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C22H22N4O3S/c1-15(20-23-6-12-30-20)26-21(27)17-3-2-4-18(19(17)22(26)28)25-9-7-24(8-10-25)13-16-5-11-29-14-16/h2-6,11-12,14-15H,7-10,13H2,1H3
• InChIKey: GGRPAGXYGKMIEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1446277
• LogD (pH = 7.4): 2.5816023
• Log P: 2.7621777
• 摩尔折射率: 115.4581 cm^3
• 极化性: 42.829258 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.73
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5