5-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 843731
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: n1c(c2c3c(onc3C)nc(c2)C)onc1C1COCC1
• Canonical SMILES: Cc1nc2onc(c2c(c1)c1onc(n1)C1CCOC1)C
• InChI: InChI=1S/C14H14N4O3/c1-7-5-10(11-8(2)17-21-14(11)15-7)13-16-12(18-20-13)9-3-4-19-6-9/h5,9H,3-4,6H2,1-2H3
• InChIKey: JPBAWWRXVLQULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 3,6-dimethyl-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]isoxazolo[5,4-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4670236
• LogD (pH = 7.4): 1.4670252
• Log P: 1.4670253
• 摩尔折射率: 85.1442 cm^3
• 极化性: 28.504263 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.08
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 2