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

• ChemBase编号: 381255
• 分子式: C18H14N4O2S2
• 平均质量: 382.45936
• 单一同位素质量: 382.05581771
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H14N4O2S2/c23-16(13-11-26-18(20-13)14-7-4-10-25-14)19-9-8-15-21-17(24-22-15)12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H,19,23)
• InChIKey: WGNXXJZYVOHPPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.70207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9075048
• LogD (pH = 7.4): 3.9075048
• Log P: 3.9075048
• 摩尔折射率: 121.4014 cm^3
• 极化性: 38.597065 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: 3.54
• LOG S: -5.01
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6