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

• ChemBase编号: 760497
• 分子式: C13H12N4O3S2
• 平均质量: 336.38938
• 单一同位素质量: 336.03508226
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C13H12N4O3S2/c1-19-6-11-16-10(17-20-11)5-14-12(18)8-7-22-13(15-8)9-3-2-4-21-9/h2-4,7H,5-6H2,1H3,(H,14,18)
• InChIKey: KUBXBZJGPPOEPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.643815
• LogD (pH = 7.4): 1.643815
• Log P: 1.6438152
• 摩尔折射率: 92.4945 cm^3
• 极化性: 30.996996 Å^3
• 极化表面积: 90.14 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: 1.02
• LOG S: -2.52
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6