4-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 708237
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(ccc(c2)OC)OC)CC1)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)OC
• InChI: InChI=1S/C26H31N3O5/c1-32-19-8-9-23(33-2)18(15-19)16-27-10-12-28(13-11-27)22-7-3-6-21-24(22)26(31)29(25(21)30)17-20-5-4-14-34-20/h3,6-9,15,20H,4-5,10-14,16-17H2,1-2H3
• InChIKey: XRYKSFIWXNIMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2,5-dimethoxybenzyl)-1-piperazinyl]-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2760558
• LogD (pH = 7.4): 2.5780525
• Log P: 2.6999822
• 摩尔折射率: 130.4839 cm^3
• 极化性: 49.09151 Å^3

Provided by Chembridge

• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.16