2-(1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}azetidin-3-yl)pyridine

• ChemBase编号: 542242
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1c(onc1CN1CC(C1)c1ncccc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1onc(n1)CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C15H18N4O2/c1-2-6-16-12(4-1)11-8-19(9-11)10-14-17-15(21-18-14)13-5-3-7-20-13/h1-2,4,6,11,13H,3,5,7-10H2
• InChIKey: JDFHSHDHZMFFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}azetidin-3-yl)pyridine
• 别名: 2-(1-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1784285
• LogD (pH = 7.4): 1.3577886
• Log P: 1.3606256
• 摩尔折射率: 77.6287 cm^3
• 极化性: 29.568691 Å^3
• 极化表面积: 64.28 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: -0.21
• LOG S: 0.54
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4