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

• ChemBase编号: 752592
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1c(onc1CCOC)CN1CC(C1)c1ccncc1
• Canonical SMILES: COCCc1noc(n1)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C14H18N4O2/c1-19-7-4-13-16-14(20-17-13)10-18-8-12(9-18)11-2-5-15-6-3-11/h2-3,5-6,12H,4,7-10H2,1H3
• InChIKey: RYSRBKWCJXWAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 4-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}azetidin-3-yl)pyridine
• 别名: 4-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-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): -0.20778649
• LogD (pH = 7.4): 0.6359112
• Log P: 0.6696465
• 摩尔折射率: 75.5719 cm^3
• 极化性: 28.376549 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.12
• LOG S: 0.56
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6