1-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazol-3-yl]ethan-1-one

• ChemBase编号: 389466
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)Cn1nc(nc1)C(=O)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)Cn1cnc(n1)C(=O)C
• InChI: InChI=1S/C16H16N4O2S/c1-10(21)15-17-9-20(19-15)8-14-11(2)22-16(18-14)12-4-6-13(23-3)7-5-12/h4-7,9H,8H2,1-3H3
• InChIKey: UBEAUMZJCZQYOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazol-3-yl]ethan-1-one
• IUPAC传统名: 1-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,4-triazol-3-yl]ethanone
• 别名: 1-[1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 13.469488
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.563629
• LogD (pH = 7.4): 2.5636356
• Log P: 2.5636358
• 摩尔折射率: 112.0092 cm^3
• 极化性: 34.27253 Å^3
• 极化表面积: 73.81 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: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.5
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 5