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

• ChemBase编号: 378355
• 分子式: C31H27N3O7
• 平均质量: 553.56198
• 单一同位素质量: 553.18490022
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2c(=O)oc3c(c2)cccc3)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C31H27N3O7/c1-39-25-12-5-8-20(27(25)40-2)18-34-29(36)21-9-6-10-23(26(21)30(34)37)32-13-15-33(16-14-32)28(35)22-17-19-7-3-4-11-24(19)41-31(22)38/h3-12,17H,13-16,18H2,1-2H3
• InChIKey: DNWQRRSIWPAJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-oxo-2H-chromene-3-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(2,3-dimethoxybenzyl)-4-{4-[(2-oxo-2H-chromen-3-yl)carbonyl]-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): 3.1022348
• LogD (pH = 7.4): 3.1022358
• Log P: 3.1022358
• 摩尔折射率: 151.4796 cm^3
• 极化性: 56.43914 Å^3
• 极化表面积: 105.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.61
• LOG S: -5.38
• 极化表面积: 109.6 Å^2
• 可自由旋转的化学键: 4