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

• ChemBase编号: 832844
• 分子式: C17H12N4O2S2
• 平均质量: 368.43278
• 单一同位素质量: 368.04016764
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H12N4O2S2/c22-15(12-10-25-17(19-12)13-7-4-8-24-13)18-9-14-20-16(23-21-14)11-5-2-1-3-6-11/h1-8,10H,9H2,(H,18,22)
• InChIKey: FGDYAMZSBYTZJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.321745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7167244
• LogD (pH = 7.4): 3.7167244
• Log P: 3.7167246
• 摩尔折射率: 116.702 cm^3
• 极化性: 36.76199 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.76
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5