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

• ChemBase编号: 622243
• 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(ncc1)CC
• Canonical SMILES: CCc1nccn1Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C17H19N3OS/c1-4-16-18-9-10-20(16)11-15-12(2)21-17(19-15)13-5-7-14(22-3)8-6-13/h5-10H,4,11H2,1-3H3
• InChIKey: JISDDMMTMMWWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-1H-imidazol-1-yl)methyl]-5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazole
• IUPAC传统名: 4-[(2-ethylimidazol-1-yl)methyl]-5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazole
• 别名: 4-[(2-ethyl-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): 2.5162942
• LogD (pH = 7.4): 3.320696
• Log P: 3.5024376
• 摩尔折射率: 100.7871 cm^3
• 极化性: 35.00815 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.58
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 5