N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 845163
• 分子式: C11H14N4O3S
• 平均质量: 282.31886
• 单一同位素质量: 282.07866133
• SMILES: c1(nonc1C)OCCNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCOc1nonc1C
• InChI: InChI=1S/C11H14N4O3S/c1-7-11(15-18-14-7)17-4-3-12-10(16)5-9-6-19-8(2)13-9/h6H,3-5H2,1-2H3,(H,12,16)
• InChIKey: CASFRXCCVMPMSS-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-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.215263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15280014
• LogD (pH = 7.4): 0.1541408
• Log P: 0.15415798
• 摩尔折射率: 69.1894 cm^3
• 极化性: 25.784706 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: -0.19
• LOG S: -2.41
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6