3-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-phenoxypyridine

• ChemBase编号: 743522
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: n1c(noc1C1COCC1)c1c(Oc2ccccc2)nccc1
• Canonical SMILES: C1OCC(C1)c1onc(n1)c1cccnc1Oc1ccccc1
• InChI: InChI=1S/C17H15N3O3/c1-2-5-13(6-3-1)22-17-14(7-4-9-18-17)15-19-16(23-20-15)12-8-10-21-11-12/h1-7,9,12H,8,10-11H2
• InChIKey: BMRPIOYEIFXHKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-phenoxypyridine
• IUPAC传统名: 3-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-phenoxypyridine
• 别名: 2-phenoxy-3-[5-(tetrahydro-3-furanyl)-1,2,4-oxadiazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2350235
• LogD (pH = 7.4): 3.2350314
• Log P: 3.2350316
• 摩尔折射率: 94.919 cm^3
• 极化性: 32.415585 Å^3
• 极化表面积: 70.27 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: 1.44
• LOG S: -2.69
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 4