N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 450892
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: c1(noc(c1)CCC)C(=O)NCCc1nc(no1)CC
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCc1onc(n1)CC
• InChI: InChI=1S/C13H18N4O3/c1-3-5-9-8-10(16-19-9)13(18)14-7-6-12-15-11(4-2)17-20-12/h8H,3-7H2,1-2H3,(H,14,18)
• InChIKey: GSUOASGAILSNMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.410022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9711664
• LogD (pH = 7.4): 1.9711626
• Log P: 1.9711664
• 摩尔折射率: 73.8842 cm^3
• 极化性: 26.716269 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.78
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7