2-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)quinoxaline

• ChemBase编号: 365048
• 分子式: C21H16N6O
• 平均质量: 368.39134
• 单一同位素质量: 368.13855916
• SMILES: c1(nc(on1)C)Cn1nc(cc1)c1cc(c2nc3c(nc2)cccc3)ccc1
• Canonical SMILES: Cc1onc(n1)Cn1ccc(n1)c1cccc(c1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H16N6O/c1-14-23-21(26-28-14)13-27-10-9-17(25-27)15-5-4-6-16(11-15)20-12-22-18-7-2-3-8-19(18)24-20/h2-12H,13H2,1H3
• InChIKey: KEDGPXABZXHGBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)quinoxaline
• IUPAC传统名: 2-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-3-yl}phenyl)quinoxaline
• 别名: 2-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.936147
• LogD (pH = 7.4): 3.936285
• Log P: 3.936287
• 摩尔折射率: 115.0623 cm^3
• 极化性: 43.04822 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.43
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4