2-[(2-chlorophenyl)methyl]-4-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 619615
• 分子式: C29H30ClN3O5
• 平均质量: 536.0186
• 单一同位素质量: 535.18739876
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C29H30ClN3O5/c1-36-24-12-11-20(26(37-2)27(24)38-3)17-31-13-15-32(16-14-31)23-10-6-8-21-25(23)29(35)33(28(21)34)18-19-7-4-5-9-22(19)30/h4-12H,13-18H2,1-3H3
• InChIKey: KILCSAKWCYKSAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2419257
• LogD (pH = 7.4): 4.375728
• Log P: 4.4522395
• 摩尔折射率: 148.1098 cm^3
• 极化性: 55.745354 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.77
• LOG S: -4.69
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5