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

• ChemBase编号: 451691
• 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)NCCOc1nonc1C
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCOc1nonc1C
• InChI: InChI=1S/C13H12N4O3S2/c1-8-12(17-20-16-8)19-5-4-14-11(18)9-7-22-13(15-9)10-3-2-6-21-10/h2-3,6-7H,4-5H2,1H3,(H,14,18)
• InChIKey: GNVSUXRIHPDALN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.675949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.852846
• LogD (pH = 7.4): 1.8528461
• Log P: 1.8528461
• 摩尔折射率: 92.6888 cm^3
• 极化性: 30.919785 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: 1.87
• LOG S: -3.25
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6