3,5-dimethyl-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 718741
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1C)C)c1c(ccs1)C
• Canonical SMILES: Cc1nc(n(n1)Cc1nc(oc1C)c1sccc1C)C
• InChI: InChI=1S/C14H16N4OS/c1-8-5-6-20-13(8)14-16-12(9(2)19-14)7-18-11(4)15-10(3)17-18/h5-6H,7H2,1-4H3
• InChIKey: XALGOOHJMMBFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3,5-dimethyl-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3,5-dimethyl-1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6247122
• LogD (pH = 7.4): 2.6255465
• Log P: 2.625557
• 摩尔折射率: 100.1828 cm^3
• 极化性: 29.607191 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.08
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3