3-methyl-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 724836
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1nc2ccccc2n(c1=O)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H16N4O3/c1-10-16(21)20(12-6-3-2-5-11(12)17-10)9-14-18-15(23-19-14)13-7-4-8-22-13/h2-3,5-6,13H,4,7-9H2,1H3
• InChIKey: AXJSLOLVANMYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-methyl-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}quinoxalin-2-one
• 别名: 3-methyl-1-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}quinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3813621
• LogD (pH = 7.4): 1.3813777
• Log P: 1.3813779
• 摩尔折射率: 84.9903 cm^3
• 极化性: 30.959484 Å^3
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.66
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3