5-(oxolan-2-yl)-3-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,2,4-oxadiazole

• ChemBase编号: 343341
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)C1OCCC1)c1ccccc1
• Canonical SMILES: C1COC(C1)c1onc(n1)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-2-5-13(6-3-1)18-14-11-23(9-8-15(14)25-22-18)12-17-20-19(26-21-17)16-7-4-10-24-16/h1-3,5-6,16H,4,7-12H2
• InChIKey: HCIRYKLGJGWNFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-3-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(oxolan-2-yl)-3-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,2,4-oxadiazole
• 别名: 3-phenyl-5-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4837213
• LogD (pH = 7.4): 2.6608078
• Log P: 2.6636047
• 摩尔折射率: 97.0242 cm^3
• 极化性: 37.37668 Å^3
• 极化表面积: 77.42 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: 7
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.66
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 4