3-(2-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)quinoxalin-2-ol

• ChemBase编号: 675233
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(noc1CCc1nc2c(nc1O)cccc2)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C18H22N6O2/c1-23-8-10-24(11-9-23)12-16-21-17(26-22-16)7-6-15-18(25)20-14-5-3-2-4-13(14)19-15/h2-5H,6-12H2,1H3,(H,20,25)
• InChIKey: NKRQNRCKNSSAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)quinoxalin-2-ol
• IUPAC传统名: 3-(2-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)quinoxalin-2-ol
• 别名: 3-(2-{3-[(4-methyl-1-piperazinyl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 12.098462
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.10246104
• LogD (pH = 7.4): 1.5949056
• Log P: 2.0418396
• 摩尔折射率: 97.8042 cm^3
• 极化性: 38.262596 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.88
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5