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

• ChemBase编号: 357674
• 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)Cn1cncc1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)Cn1cncc1
• InChI: InChI=1S/C15H15N3OS/c1-11-14(9-18-8-7-16-10-18)17-15(19-11)12-3-5-13(20-2)6-4-12/h3-8,10H,9H2,1-2H3
• InChIKey: RSFMHIPXRYAWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazole
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazole
• 别名: 4-(1H-imidazol-1-ylmethyl)-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): 2.1522622
• LogD (pH = 7.4): 2.616863
• Log P: 2.678837
• 摩尔折射率: 91.7195 cm^3
• 极化性: 31.40055 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: 2.91
• LOG S: -3.77
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4