N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 462725
• 分子式: C12H16N4OS2
• 平均质量: 296.41164
• 单一同位素质量: 296.07655315
• SMILES: c1(nc(cs1)C)SCC(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1csc(n1)SCC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C12H16N4OS2/c1-8-4-13-10(14-8)5-16(3)11(17)7-19-12-15-9(2)6-18-12/h4,6H,5,7H2,1-3H3,(H,13,14)
• InChIKey: KFNMBSKCQNKYAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.999543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06495633
• LogD (pH = 7.4): 0.67425865
• Log P: 0.69347453
• 摩尔折射率: 77.4238 cm^3
• 极化性: 29.732273 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.85
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5