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

• ChemBase编号: 708214
• 分子式: C12H16N4O4
• 平均质量: 280.27984
• 单一同位素质量: 280.11715501
• SMILES: c1(noc(c1)CCC)C(=O)NCc1nc(on1)COC
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1noc(n1)COC
• InChI: InChI=1S/C12H16N4O4/c1-3-4-8-5-9(15-19-8)12(17)13-6-10-14-11(7-18-2)20-16-10/h5H,3-4,6-7H2,1-2H3,(H,13,17)
• InChIKey: ODIYZDGIUSZIIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.028094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90184623
• LogD (pH = 7.4): 0.901837
• Log P: 0.90184635
• 摩尔折射率: 71.0113 cm^3
• 极化性: 25.722343 Å^3
• 极化表面积: 103.28 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: 7
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.37
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7