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

• ChemBase编号: 618177
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1(c(=O)cnc2c1cccc2)Cc1nc(on1)C1CCCC1
• Canonical SMILES: O=c1cnc2c(n1Cc1noc(n1)C1CCCC1)cccc2
• InChI: InChI=1S/C16H16N4O2/c21-15-9-17-12-7-3-4-8-13(12)20(15)10-14-18-16(22-19-14)11-5-1-2-6-11/h3-4,7-9,11H,1-2,5-6,10H2
• InChIKey: PHBNWGNZNISSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]quinoxalin-2-one
• 别名: 1-[(5-cyclopentyl-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): 2.7779863
• LogD (pH = 7.4): 2.7779958
• Log P: 2.777996
• 摩尔折射率: 83.3621 cm^3
• 极化性: 30.159317 Å^3
• 极化表面积: 71.59 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.05
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3