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

• ChemBase编号: 793252
• 分子式: C13H12N4O2
• 平均质量: 256.25998
• 单一同位素质量: 256.09602564
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1nonc1C
• Canonical SMILES: Cc1nonc1Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C13H12N4O2/c1-8-11(16-19-15-8)7-17-12-6-4-3-5-10(12)14-9(2)13(17)18/h3-6H,7H2,1-2H3
• InChIKey: SIQQZZISAIGBFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6191656
• LogD (pH = 7.4): 0.6191816
• Log P: 0.6191818
• 摩尔折射率: 71.123 cm^3
• 极化性: 25.382795 Å^3
• 极化表面积: 71.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.58
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 2