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

• ChemBase编号: 655464
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C17H18N4O2S/c1-3-4-15-20-14(10-24-15)17(22)18-9-12-5-7-13(8-6-12)16-19-11(2)23-21-16/h5-8,10H,3-4,9H2,1-2H3,(H,18,22)
• InChIKey: FIARLRXPFHQQJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.544729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3445783
• LogD (pH = 7.4): 3.3445807
• Log P: 3.3445807
• 摩尔折射率: 103.6186 cm^3
• 极化性: 35.00237 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.22
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6