2-(1-benzothiophen-2-ylmethyl)-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 428430
• 分子式: C26H21N5O3S
• 平均质量: 483.54164
• 单一同位素质量: 483.13651056
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2nccnc2)CC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cc2c(s1)cccc2)N1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C26H21N5O3S/c32-24-19-5-3-6-21(29-10-12-30(13-11-29)25(33)20-15-27-8-9-28-20)23(19)26(34)31(24)16-18-14-17-4-1-2-7-22(17)35-18/h1-9,14-15H,10-13,16H2
• InChIKey: UPKJOBKUYDQMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzothiophen-2-ylmethyl)-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(1-benzothiophen-2-ylmethyl)-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(1-benzothien-2-ylmethyl)-4-[4-(2-pyrazinylcarbonyl)-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): 2.6367729
• LogD (pH = 7.4): 2.636774
• Log P: 2.636774
• 摩尔折射率: 132.6829 cm^3
• 极化性: 50.16112 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -5.73
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4