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

• ChemBase编号: 449625
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)Cn1c(=O)c(C)nc2c1cccc2)C
• InChI: InChI=1S/C16H18N4O2/c1-10(2)8-15-18-14(19-22-15)9-20-13-7-5-4-6-12(13)17-11(3)16(20)21/h4-7,10H,8-9H2,1-3H3
• InChIKey: LECQRMCJHQEDPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4382865
• LogD (pH = 7.4): 2.4383023
• Log P: 2.4383025
• 摩尔折射率: 85.0271 cm^3
• 极化性: 30.87806 Å^3
• 极化表面积: 71.59 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: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.73
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4