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

• ChemBase编号: 559703
• 分子式: C12H15N3O2S2
• 平均质量: 297.3964
• 单一同位素质量: 297.06056874
• SMILES: c1(noc(c1)CC)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1noc(c1)CC
• InChI: InChI=1S/C12H15N3O2S2/c1-3-9-4-10(15-17-9)12(16)13-5-8-6-19-11(14-8)7-18-2/h4,6H,3,5,7H2,1-2H3,(H,13,16)
• InChIKey: OFEIFXCQYJIZIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.208392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7213688
• LogD (pH = 7.4): 1.7214122
• Log P: 1.7214187
• 摩尔折射率: 76.9965 cm^3
• 极化性: 28.805231 Å^3
• 极化表面积: 68.02 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: 1.33
• LOG S: -2.5
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6