4-(4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-1-yl)-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 768575
• 分子式: C27H27N3O3S
• 平均质量: 473.58658
• 单一同位素质量: 473.17731274
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(OCC=C)cccc2)CC1)Cc1cscc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C27H27N3O3S/c1-2-15-33-24-9-4-3-6-21(24)18-28-11-13-29(14-12-28)23-8-5-7-22-25(23)27(32)30(26(22)31)17-20-10-16-34-19-20/h2-10,16,19H,1,11-15,17-18H2
• InChIKey: IUMOAJVVRTVVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-1-yl)-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-1-yl)-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[2-(allyloxy)benzyl]-1-piperazinyl}-2-(3-thienylmethyl)-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): 2.9630716
• LogD (pH = 7.4): 4.4586797
• Log P: 4.675229
• 摩尔折射率: 136.6471 cm^3
• 极化性: 50.906506 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.1
• LOG S: -5.0
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8