3-(3-hydroxyquinoxalin-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 480660
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C(=O)(N1CCN(C(=O)CCc2nc3c(nc2O)cccc3)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccc[nH]1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H21N5O3/c26-18(8-7-16-19(27)23-15-5-2-1-4-14(15)22-16)24-10-12-25(13-11-24)20(28)17-6-3-9-21-17/h1-6,9,21H,7-8,10-13H2,(H,23,27)
• InChIKey: NOMMGDXMXKSWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propan-1-one
• 别名: 3-{3-oxo-3-[4-(1H-pyrrol-2-ylcarbonyl)-1-piperazinyl]propyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.038444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1146718
• LogD (pH = 7.4): 1.1145879
• Log P: 1.1146866
• 摩尔折射率: 102.4733 cm^3
• 极化性: 40.177467 Å^3
• 极化表面积: 102.42 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: 2
• Log P: -0.21
• LOG S: -3.1
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4