N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 582029
• 分子式: C11H14N4OS2
• 平均质量: 282.38506
• 单一同位素质量: 282.06090309
• SMILES: n1nc(sc1CNC(=O)Cc1nc(sc1)C)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C11H14N4OS2/c1-3-10-14-15-11(18-10)5-12-9(16)4-8-6-17-7(2)13-8/h6H,3-5H2,1-2H3,(H,12,16)
• InChIKey: PPXJTUWWZKTRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.438858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5903619
• LogD (pH = 7.4): 0.591701
• Log P: 0.5917216
• 摩尔折射率: 71.7 cm^3
• 极化性: 26.82165 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.57
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5