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

• ChemBase编号: 785590
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC(C)(C)C)CC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C1N(CC2COc3c(O2)cccc3)C(=O)c2c1c(ccc2)N1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C26H31N3O4/c1-26(2,3)17-27-11-13-28(14-12-27)20-8-6-7-19-23(20)25(31)29(24(19)30)15-18-16-32-21-9-4-5-10-22(21)33-18/h4-10,18H,11-17H2,1-3H3
• InChIKey: ZWCUSUWFXSOTBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2276589
• LogD (pH = 7.4): 3.0017889
• Log P: 3.869187
• 摩尔折射率: 127.5491 cm^3
• 极化性: 48.38957 Å^3
• 极化表面积: 62.32 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: 4.84
• LOG S: -4.35
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5