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

• ChemBase编号: 837114
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: n1c(noc1COC)CN1CC(C1)c1cnccc1
• Canonical SMILES: COCc1onc(n1)CN1CC(C1)c1cccnc1
• InChI: InChI=1S/C13H16N4O2/c1-18-9-13-15-12(16-19-13)8-17-6-11(7-17)10-3-2-4-14-5-10/h2-5,11H,6-9H2,1H3
• InChIKey: WCDLELVVKJHFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 3-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}azetidin-3-yl)pyridine
• 别名: 3-(1-{[5-(methoxymethyl)-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): 0.19989808
• LogD (pH = 7.4): 0.47413108
• Log P: 0.47886613
• 摩尔折射率: 70.8725 cm^3
• 极化性: 26.618214 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: -0.05
• LOG S: 0.58
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5