5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}quinoxaline

• ChemBase编号: 365499
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2c3nccnc3ccc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)C1CCCN1Cc1cccc2c1nccn2
• InChI: InChI=1S/C21H19N5O/c1-2-6-15(7-3-1)20-24-21(27-25-20)18-10-5-13-26(18)14-16-8-4-9-17-19(16)23-12-11-22-17/h1-4,6-9,11-12,18H,5,10,13-14H2
• InChIKey: QJCXSTWKUVJVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}quinoxaline
• IUPAC传统名: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}quinoxaline
• 别名: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6782378
• LogD (pH = 7.4): 3.3782244
• Log P: 3.830531
• 摩尔折射率: 113.2462 cm^3
• 极化性: 41.064873 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.36
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4