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

• ChemBase编号: 662216
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: n1(nc(nc1C)C)Cc1nc(oc1C)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)Cn1nc(nc1C)C
• InChI: InChI=1S/C16H18N4OS/c1-10-15(9-20-12(3)17-11(2)19-20)18-16(21-10)13-5-7-14(22-4)8-6-13/h5-8H,9H2,1-4H3
• InChIKey: YXOMSWUPZZORMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazole
• IUPAC传统名: 3,5-dimethyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,4-triazole
• 别名: 3,5-dimethyl-1-({5-methyl-2-[4-(methylthio)phenyl]-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): 3.142854
• LogD (pH = 7.4): 3.1436944
• Log P: 3.1437051
• 摩尔折射率: 111.0106 cm^3
• 极化性: 34.035477 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.94
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4