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

• ChemBase编号: 419574
• 分子式: C10H12N4O3
• 平均质量: 236.22728
• 单一同位素质量: 236.09094026
• SMILES: n1c(noc1CNC(=O)c1nocc1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CNC(=O)c1nocc1)C
• InChI: InChI=1S/C10H12N4O3/c1-6(2)9-12-8(17-14-9)5-11-10(15)7-3-4-16-13-7/h3-4,6H,5H2,1-2H3,(H,11,15)
• InChIKey: VKTDSOIHILWUMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.904411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2470742
• LogD (pH = 7.4): 1.247062
• Log P: 1.2470744
• 摩尔折射率: 59.4846 cm^3
• 极化性: 21.33398 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.74
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 3