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

• ChemBase编号: 708131
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)Cn1ncc(c1)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)Cn1ncc(c1)C
• InChI: InChI=1S/C16H17N3OS/c1-11-8-17-19(9-11)10-15-12(2)20-16(18-15)13-4-6-14(21-3)7-5-13/h4-9H,10H2,1-3H3
• InChIKey: AMPCUNGBGRMKQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.514799
• LogD (pH = 7.4): 3.514911
• Log P: 3.5149124
• 摩尔折射率: 107.8126 cm^3
• 极化性: 33.158737 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.54
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4