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

• ChemBase编号: 557882
• 分子式: C13H15N3O2S2
• 平均质量: 309.4071
• 单一同位素质量: 309.06056874
• SMILES: c1(nc(cs1)C)SCC(=O)NCc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CNC(=O)CSc1scc(n1)C
• InChI: InChI=1S/C13H15N3O2S2/c1-9-7-19-13(16-9)20-8-12(17)15-6-10-5-11(18-2)3-4-14-10/h3-5,7H,6,8H2,1-2H3,(H,15,17)
• InChIKey: MLOZJZSXIVBWAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.045238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7779597
• LogD (pH = 7.4): 1.0839281
• Log P: 1.0898601
• 摩尔折射率: 79.4379 cm^3
• 极化性: 30.92676 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.98
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6