2-[5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]quinoxaline

• ChemBase编号: 580273
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(n(nc(n1)C1COCC1)c1nc2c(nc1)cccc2)c1c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)c1nc(nn1c1cnc2c(n1)cccc2)C1COCC1)C
• InChI: InChI=1S/C20H20N6O2/c1-3-17-22-12(2)18(28-17)20-24-19(13-8-9-27-11-13)25-26(20)16-10-21-14-6-4-5-7-15(14)23-16/h4-7,10,13H,3,8-9,11H2,1-2H3
• InChIKey: NRTYTZQRFPVFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]quinoxaline
• IUPAC传统名: 2-[5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]quinoxaline
• 别名: 2-[5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]quinoxaline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.785413
• LogD (pH = 7.4): 2.7854333
• Log P: 2.7854338
• 摩尔折射率: 113.2674 cm^3
• 极化性: 40.46683 Å^3
• 极化表面积: 91.75 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: 7
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.18
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 4