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

• ChemBase编号: 756130
• 分子式: C26H26N4O5S
• 平均质量: 506.57344
• 单一同位素质量: 506.16239095
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2nc(sc2)C)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C26H26N4O5S/c1-16-27-19(15-36-16)25(32)29-12-10-28(11-13-29)20-8-5-7-18-22(20)26(33)30(24(18)31)14-17-6-4-9-21(34-2)23(17)35-3/h4-9,15H,10-14H2,1-3H3
• InChIKey: NDXGDRRADYUUET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(2,3-dimethoxybenzyl)-4-{4-[(2-methyl-1,3-thiazol-4-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): 2.5301657
• LogD (pH = 7.4): 2.5301697
• Log P: 2.5301697
• 摩尔折射率: 136.448 cm^3
• 极化性: 50.44428 Å^3
• 极化表面积: 92.28 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: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -5.2
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 4