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

• ChemBase编号: 478444
• 分子式: C33H31N3O5
• 平均质量: 549.61634
• 单一同位素质量: 549.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2cc3c(cc2)cccc3)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C33H31N3O5/c1-40-28-12-5-9-25(31(28)41-2)21-36-32(38)26-10-6-11-27(30(26)33(36)39)34-15-17-35(18-16-34)29(37)20-22-13-14-23-7-3-4-8-24(23)19-22/h3-14,19H,15-18,20-21H2,1-2H3
• InChIKey: DXVPDKLHHVUAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dimethoxyphenyl)methyl]-4-{4-[2-(naphthalen-2-yl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2,3-dimethoxyphenyl)methyl]-4-{4-[2-(naphthalen-2-yl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(2,3-dimethoxybenzyl)-4-[4-(2-naphthylacetyl)-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): 4.3321033
• LogD (pH = 7.4): 4.332104
• Log P: 4.332104
• 摩尔折射率: 157.6725 cm^3
• 极化性: 60.356304 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -6.62
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5