2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-methylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 363325
• 分子式: C29H29N3O5
• 平均质量: 499.55766
• 单一同位素质量: 499.21072104
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2c(C)cccc2)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C29H29N3O5/c1-19-8-4-5-10-21(19)27(33)31-16-14-30(15-17-31)23-12-7-11-22-25(23)29(35)32(28(22)34)18-20-9-6-13-24(36-2)26(20)37-3/h4-13H,14-18H2,1-3H3
• InChIKey: YCMMKDXUARMMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-methylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-methylbenzoyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(2,3-dimethoxybenzyl)-4-[4-(2-methylbenzoyl)-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): 3.8758821
• LogD (pH = 7.4): 3.8758833
• Log P: 3.8758833
• 摩尔折射率: 142.2121 cm^3
• 极化性: 52.58223 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.77
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4