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

• ChemBase编号: 602540
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1c(noc1C(NC(=O)c1noc(c1)C(C)C)C)c1ncccc1
• Canonical SMILES: CC(c1onc(n1)c1ccccn1)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C16H17N5O3/c1-9(2)13-8-12(20-23-13)15(22)18-10(3)16-19-14(21-24-16)11-6-4-5-7-17-11/h4-10H,1-3H3,(H,18,22)
• InChIKey: DDTKMGLMIMGMPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.099158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6132588
• LogD (pH = 7.4): 2.613251
• Log P: 2.613259
• 摩尔折射率: 97.1802 cm^3
• 极化性: 32.446056 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.54
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5