2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 747584
• 分子式: C14H14N6O2S2
• 平均质量: 362.42996
• 单一同位素质量: 362.06196572
• SMILES: n1c(noc1c1ccccc1)CN(C(=O)CSc1sc(nn1)N)C
• Canonical SMILES: O=C(N(Cc1noc(n1)c1ccccc1)C)CSc1nnc(s1)N
• InChI: InChI=1S/C14H14N6O2S2/c1-20(11(21)8-23-14-18-17-13(15)24-14)7-10-16-12(22-19-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,15,17)
• InChIKey: DWDMOXPXVLMMAA-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-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.450416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6819605
• LogD (pH = 7.4): 1.681962
• Log P: 1.6819621
• 摩尔折射率: 105.4839 cm^3
• 极化性: 35.101776 Å^3
• 极化表面积: 111.03 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: 0.37
• LOG S: -2.16
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 6