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

• ChemBase编号: 767147
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1c(noc1C(NC(=O)c1nc(sc1)CCC)C)c1ncccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NC(c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H17N5O2S/c1-3-6-13-19-12(9-24-13)15(22)18-10(2)16-20-14(21-23-16)11-7-4-5-8-17-11/h4-5,7-10H,3,6H2,1-2H3,(H,18,22)
• InChIKey: CDLMVDZRXYPWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-propyl-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-thiazole-4-carboxamide
• 别名: 2-propyl-N-{1-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.308732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9808028
• LogD (pH = 7.4): 2.980805
• Log P: 2.9808052
• 摩尔折射率: 100.4699 cm^3
• 极化性: 34.22932 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6