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

• ChemBase编号: 349571
• 分子式: C27H27N3O5S
• 平均质量: 505.58538
• 单一同位素质量: 505.16714198
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2c(ccs2)C)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C27H27N3O5S/c1-17-10-15-36-24(17)27(33)29-13-11-28(12-14-29)20-8-5-7-19-22(20)26(32)30(25(19)31)16-18-6-4-9-21(34-2)23(18)35-3/h4-10,15H,11-14,16H2,1-3H3
• InChIKey: KKRLRHCTQSFVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(2,3-dimethoxybenzyl)-4-{4-[(3-methyl-2-thienyl)carbonyl]-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): 3.7887638
• LogD (pH = 7.4): 3.7887647
• Log P: 3.7887647
• 摩尔折射率: 139.102 cm^3
• 极化性: 51.2876 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -5.77
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4