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

• ChemBase编号: 619045
• 分子式: C11H13N3O2S2
• 平均质量: 283.36982
• 单一同位素质量: 283.04491867
• SMILES: c1(ncoc1C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ncoc1C
• InChI: InChI=1S/C11H13N3O2S2/c1-7-10(13-6-16-7)11(15)12-3-8-4-18-9(14-8)5-17-2/h4,6H,3,5H2,1-2H3,(H,12,15)
• InChIKey: MNZDJIPOOXWRQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.042549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7761925
• LogD (pH = 7.4): 0.77624166
• Log P: 0.7762424
• 摩尔折射率: 71.7399 cm^3
• 极化性: 26.97759 Å^3
• 极化表面积: 68.02 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: 0.84
• LOG S: -1.98
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5