N-[(4-methoxypyridin-2-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 375031
• 分子式: C12H13N3O2S2
• 平均质量: 295.38052
• 单一同位素质量: 295.04491867
• SMILES: c1(nc(sc1)SC)C(=O)NCc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CNC(=O)c1csc(n1)SC
• InChI: InChI=1S/C12H13N3O2S2/c1-17-9-3-4-13-8(5-9)6-14-11(16)10-7-19-12(15-10)18-2/h3-5,7H,6H2,1-2H3,(H,14,16)
• InChIKey: YRVYIWBOTBUHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxypyridin-2-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(4-methoxypyridin-2-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-[(4-methoxypyridin-2-yl)methyl]-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.082479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5235771
• LogD (pH = 7.4): 1.8293481
• Log P: 1.8352737
• 摩尔折射率: 75.4984 cm^3
• 极化性: 28.980103 Å^3
• 极化表面积: 64.11 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: 1.3
• LOG S: -2.46
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5