3-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 504563
• 分子式: C11H13N3O2S2
• 平均质量: 283.36982
• 单一同位素质量: 283.04491867
• SMILES: c1(onc(c1)C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1onc(c1)C
• InChI: InChI=1S/C11H13N3O2S2/c1-7-3-9(16-14-7)11(15)12-4-8-5-18-10(13-8)6-17-2/h3,5H,4,6H2,1-2H3,(H,12,15)
• InChIKey: OSEZBBRFVCGRQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1,2-oxazole-5-carboxamide
• 别名: 3-methyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)isoxazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.78

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.289365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6648044
• LogD (pH = 7.4): 0.6648057
• Log P: 0.664856
• 摩尔折射率: 72.1638 cm^3
• 极化性: 26.977959 Å^3
• 极化表面积: 68.02 Å^2