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

• ChemBase编号: 620460
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)COC)c1c(ccs1)C
• Canonical SMILES: COCc1ncn(n1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C14H16N4O2S/c1-9-4-5-21-13(9)14-16-11(10(2)20-14)6-18-8-15-12(17-18)7-19-3/h4-5,8H,6-7H2,1-3H3
• InChIKey: KPWRSZRCGVWHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-(methoxymethyl)-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-(methoxymethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.158096
• LogD (pH = 7.4): 2.1581206
• Log P: 2.1581209
• 摩尔折射率: 102.1955 cm^3
• 极化性: 30.481504 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.85
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5