4-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-1-phenylpiperazin-2-one

• ChemBase编号: 677753
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)CN(C(=O)CCc2nc3c(nc2O)cccc3)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H20N4O3/c26-19(11-10-18-21(28)23-17-9-5-4-8-16(17)22-18)24-12-13-25(20(27)14-24)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,23,28)
• InChIKey: HFZMTYDBFCROCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-1-phenylpiperazin-2-one
• 别名: 4-[3-(3-hydroxy-2-quinoxalinyl)propanoyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.039251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7914246
• LogD (pH = 7.4): 1.7913408
• Log P: 1.7914393
• 摩尔折射率: 102.354 cm^3
• 极化性: 40.82034 Å^3
• 极化表面积: 86.63 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: 1
• Log P: 2.35
• LOG S: -3.95
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4