5-methyl-2-[4-(methylsulfanyl)phenyl]-4-(1H-pyrazol-1-ylmethyl)-1,3-oxazole

• ChemBase编号: 511594
• 分子式: C15H15N3OS
• 平均质量: 285.3641
• 单一同位素质量: 285.09358312
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)Cn1nccc1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)Cn1cccn1
• InChI: InChI=1S/C15H15N3OS/c1-11-14(10-18-9-3-8-16-18)17-15(19-11)12-4-6-13(20-2)7-5-12/h3-9H,10H2,1-2H3
• InChIKey: HBBFPDKLOLSFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[4-(methylsulfanyl)phenyl]-4-(1H-pyrazol-1-ylmethyl)-1,3-oxazole
• IUPAC传统名: 5-methyl-2-[4-(methylsulfanyl)phenyl]-4-(pyrazol-1-ylmethyl)-1,3-oxazole
• 别名: 5-methyl-2-[4-(methylthio)phenyl]-4-(1H-pyrazol-1-ylmethyl)-1,3-oxazole

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0013673
• LogD (pH = 7.4): 3.0014894
• Log P: 3.001491
• 摩尔折射率: 102.7714 cm^3
• 极化性: 31.39406 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.04
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4