5-propyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 416356
• 分子式: C14H14N6O3
• 平均质量: 314.29936
• 单一同位素质量: 314.11273834
• SMILES: c1(nc(on1)CNC(=O)c1noc(c1)CCC)c1ncccn1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C14H14N6O3/c1-2-4-9-7-10(19-22-9)14(21)17-8-11-18-13(20-23-11)12-15-5-3-6-16-12/h3,5-7H,2,4,8H2,1H3,(H,17,21)
• InChIKey: FSWCIQQREXKWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-propyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-propyl-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.976237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7476104
• LogD (pH = 7.4): 1.7476
• Log P: 1.7476106
• 摩尔折射率: 102.2838 cm^3
• 极化性: 29.159405 Å^3
• 极化表面积: 119.83 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: 8
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.01
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 6