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

• ChemBase编号: 712213
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: c1(nc(on1)CN1C(c2nc(no2)c2ccccc2)CCC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N6O3/c17-13(23)15-18-12(24-21-15)9-22-8-4-7-11(22)16-19-14(20-25-16)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,17,23)
• InChIKey: OXUXDIIIJSLNDD-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}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8111212
• LogD (pH = 7.4): 1.9879982
• Log P: 1.9907959
• 摩尔折射率: 100.5362 cm^3
• 极化性: 33.34883 Å^3
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.95
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 5