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

• ChemBase编号: 466814
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2OCCC2)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C26H29N3O6/c1-33-20-9-3-6-17(23(20)34-2)16-29-24(30)18-7-4-8-19(22(18)26(29)32)27-11-13-28(14-12-27)25(31)21-10-5-15-35-21/h3-4,6-9,21H,5,10-16H2,1-2H3
• InChIKey: QNNHDQSRIAMKES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(2,3-dimethoxybenzyl)-4-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 19.92923
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9519187
• LogD (pH = 7.4): 1.9519197
• Log P: 1.9519197
• 摩尔折射率: 130.2401 cm^3
• 极化性: 48.819084 Å^3
• 极化表面积: 88.62 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: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.21
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 4