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

• ChemBase编号: 515376
• 分子式: C11H13N3O3
• 平均质量: 235.23922
• 单一同位素质量: 235.09569129
• SMILES: c1(ncoc1C)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1ncoc1C
• InChI: InChI=1S/C11H13N3O3/c1-3-8-4-9(17-14-8)5-12-11(15)10-7(2)16-6-13-10/h4,6H,3,5H2,1-2H3,(H,12,15)
• InChIKey: HXZSZRNQAASEBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.95107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41578758
• LogD (pH = 7.4): 0.4157907
• Log P: 0.41579086
• 摩尔折射率: 60.6707 cm^3
• 极化性: 22.062634 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.61
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3