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

• ChemBase编号: 597395
• 分子式: C13H12N6O2S
• 平均质量: 316.33838
• 单一同位素质量: 316.07424465
• SMILES: c1(nc(on1)CNC(=O)Cc1nc(sc1)C)c1ncccn1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C13H12N6O2S/c1-8-17-9(7-22-8)5-10(20)16-6-11-18-13(19-21-11)12-14-3-2-4-15-12/h2-4,7H,5-6H2,1H3,(H,16,20)
• InChIKey: DDHHRZGSNMNNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.998103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0817269
• LogD (pH = 7.4): 1.0830696
• Log P: 1.0830969
• 摩尔折射率: 100.2676 cm^3
• 极化性: 29.299776 Å^3
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.41
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 5