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

• ChemBase编号: 850965
• 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)Cc1nc(on1)C
• Canonical SMILES: Cc1onc(n1)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C13H12N4O2/c1-8-13(18)17(7-12-15-9(2)19-16-12)11-6-4-3-5-10(11)14-8/h3-6H,7H2,1-2H3
• InChIKey: PHGJFSSFYZLKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoxalin-2-one
• 别名: 3-methyl-1-[(5-methyl-1,2,4-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): 1.0611466
• LogD (pH = 7.4): 1.0611624
• Log P: 1.0611626
• 摩尔折射率: 71.2506 cm^3
• 极化性: 25.379038 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: 0.17
• LOG S: -2.52
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 2