1-(6-fluoropyridin-3-yl)-3-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase编号: 545885
• 分子式: C12H14FN5O3
• 平均质量: 295.2696632
• 单一同位素质量: 295.10806755
• SMILES: n1c(noc1CCOC)CNC(=O)Nc1cnc(F)cc1
• Canonical SMILES: COCCc1onc(n1)CNC(=O)Nc1ccc(nc1)F
• InChI: InChI=1S/C12H14FN5O3/c1-20-5-4-11-17-10(18-21-11)7-15-12(19)16-8-2-3-9(13)14-6-8/h2-3,6H,4-5,7H2,1H3,(H2,15,16,19)
• InChIKey: PXCQQNVRYYJBRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoropyridin-3-yl)-3-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC传统名: 1-(6-fluoropyridin-3-yl)-3-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• 别名: N-(6-fluoropyridin-3-yl)-N'-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.334321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.76996785
• LogD (pH = 7.4): 0.769963
• Log P: 0.7699679
• 摩尔折射率: 73.9015 cm^3
• 极化性: 26.204388 Å^3
• 极化表面积: 102.17 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: 2
• Log P: 0.36
• LOG S: -1.66
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6