2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 749714
• 分子式: C13H13N7O2S2
• 平均质量: 363.41802
• 单一同位素质量: 363.05721469
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)CSc1sc(nn1)N)C
• Canonical SMILES: O=C(NC(c1onc(n1)c1cccnc1)C)CSc1nnc(s1)N
• InChI: InChI=1S/C13H13N7O2S2/c1-7(16-9(21)6-23-13-19-18-12(14)24-13)11-17-10(20-22-11)8-3-2-4-15-5-8/h2-5,7H,6H2,1H3,(H2,14,18)(H,16,21)
• InChIKey: YZHVAELMXZMXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.465221
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7313279
• LogD (pH = 7.4): 0.7369965
• Log P: 0.7371039
• 摩尔折射率: 103.05 cm^3
• 极化性: 34.257305 Å^3
• 极化表面积: 132.71 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: 7
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.15
• 极化表面积: 132.71 Å^2
• 可自由旋转的化学键: 6