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

• ChemBase编号: 687336
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)Cn1c(nc(c1)C)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)Cn1cc(nc1C)C
• InChI: InChI=1S/C17H19N3OS/c1-11-9-20(13(3)18-11)10-16-12(2)21-17(19-16)14-5-7-15(22-4)8-6-14/h5-9H,10H2,1-4H3
• InChIKey: YDPPRZWKYFYYIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazole
• IUPAC传统名: 4-[(2,4-dimethylimidazol-1-yl)methyl]-5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazole
• 别名: 4-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-5-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): 1.6265918
• LogD (pH = 7.4): 2.7409346
• Log P: 2.933272
• 摩尔折射率: 100.7517 cm^3
• 极化性: 34.93157 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: 3.55
• LOG S: -4.52
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4