N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 498219
• 分子式: C13H15N3O2S2
• 平均质量: 309.4071
• 单一同位素质量: 309.06056874
• SMILES: n1(c(=O)cccc1)CC(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)Cn1ccccc1=O
• InChI: InChI=1S/C13H15N3O2S2/c1-19-9-12-15-10(8-20-12)6-14-11(17)7-16-5-3-2-4-13(16)18/h2-5,8H,6-7,9H2,1H3,(H,14,17)
• InChIKey: GFXHJIDQHVVPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.188069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.336582
• LogD (pH = 7.4): 0.3366306
• Log P: 0.33663186
• 摩尔折射率: 81.9652 cm^3
• 极化性: 30.835686 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.88
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6