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

• ChemBase编号: 500397
• 分子式: C14H15N3OS
• 平均质量: 273.3534
• 单一同位素质量: 273.09358312
• SMILES: c1(nc(c(o1)C)Cn1cnc(c1)C)c1c(ccs1)C
• Canonical SMILES: Cc1ncn(c1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C14H15N3OS/c1-9-4-5-19-13(9)14-16-12(11(3)18-14)7-17-6-10(2)15-8-17/h4-6,8H,7H2,1-3H3
• InChIKey: YCXHSFGHWMCYJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(4-methyl-1H-imidazol-1-yl)methyl]-2-(3-methylthiophen-2-yl)-1,3-oxazole
• IUPAC传统名: 5-methyl-4-[(4-methylimidazol-1-yl)methyl]-2-(3-methylthiophen-2-yl)-1,3-oxazole
• 别名: 5-methyl-4-[(4-methyl-1H-imidazol-1-yl)methyl]-2-(3-methyl-2-thienyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6633543
• LogD (pH = 7.4): 2.4148166
• Log P: 2.4725595
• 摩尔折射率: 85.4832 cm^3
• 极化性: 28.719452 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.41
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3