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

• ChemBase编号: 339788
• 分子式: C10H11N3O2S
• 平均质量: 237.27824
• 单一同位素质量: 237.05719761
• SMILES: c1(C(=O)NCc2nc(sc2)CC)oncc1
• Canonical SMILES: CCc1scc(n1)CNC(=O)c1ccno1
• InChI: InChI=1S/C10H11N3O2S/c1-2-9-13-7(6-16-9)5-11-10(14)8-3-4-12-15-8/h3-4,6H,2,5H2,1H3,(H,11,14)
• InChIKey: KLDZODSFZMNPIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.257575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6196738
• LogD (pH = 7.4): 0.6203839
• Log P: 0.62044704
• 摩尔折射率: 59.719 cm^3
• 极化性: 22.089394 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.84
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3