5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1-(4-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 363237
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(c2c(c(on2)C)COC)n(nc(n1)CCSC)c1ccc(cc1)OC
• Canonical SMILES: CSCCc1nc(n(n1)c1ccc(cc1)OC)c1noc(c1COC)C
• InChI: InChI=1S/C18H22N4O3S/c1-12-15(11-23-2)17(21-25-12)18-19-16(9-10-26-4)20-22(18)13-5-7-14(24-3)8-6-13/h5-8H,9-11H2,1-4H3
• InChIKey: OVESVJOSQFMOFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1-(4-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1-(4-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 5-[4-(methoxymethyl)-5-methylisoxazol-3-yl]-1-(4-methoxyphenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4828463
• LogD (pH = 7.4): 3.4828475
• Log P: 3.4828475
• 摩尔折射率: 114.651 cm^3
• 极化性: 39.953396 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.37
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 8