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

• ChemBase编号: 589771
• 分子式: C29H30ClN3O4
• 平均质量: 520.0192
• 单一同位素质量: 519.19248414
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(cc2)OC)OCC)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C29H30ClN3O4/c1-3-37-26-17-21(10-11-25(26)36-2)18-31-12-14-32(15-13-31)24-9-5-8-23-27(24)29(35)33(28(23)34)19-20-6-4-7-22(30)16-20/h4-11,16-17H,3,12-15,18-19H2,1-2H3
• InChIKey: JRXJZARJZYGAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-4-{4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-4-{4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(3-chlorobenzyl)-4-[4-(3-ethoxy-4-methoxybenzyl)-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): 3.3895185
• LogD (pH = 7.4): 4.799896
• Log P: 4.9667187
• 摩尔折射率: 146.3952 cm^3
• 极化性: 55.046143 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 5.66
• LOG S: -5.54
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5