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

• ChemBase编号: 524195
• 分子式: C11H14N4O3S
• 平均质量: 282.31886
• 单一同位素质量: 282.07866133
• SMILES: n1c(noc1COC)CNC(=O)Cc1nc(sc1)C
• Canonical SMILES: COCc1onc(n1)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C11H14N4O3S/c1-7-13-8(6-19-7)3-10(16)12-4-9-14-11(5-17-2)18-15-9/h6H,3-5H2,1-2H3,(H,12,16)
• InChIKey: YXLXLQBVNNLYBH-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-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.23596276
• LogD (pH = 7.4): 0.23730578
• Log P: 0.23733261
• 摩尔折射率: 68.9951 cm^3
• 极化性: 25.861147 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
• Acid pKa: 12.018028
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: -0.95
• LOG S: -1.76
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6