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

• ChemBase编号: 581394
• 分子式: C14H14N4OS
• 平均质量: 286.35216
• 单一同位素质量: 286.08883209
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)Cn1ncnc1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)Cn1cncn1
• InChI: InChI=1S/C14H14N4OS/c1-10-13(7-18-9-15-8-16-18)17-14(19-10)11-3-5-12(20-2)6-4-11/h3-6,8-9H,7H2,1-2H3
• InChIKey: RHVGOVBLLQBAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,4-triazole
• 别名: 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): 2.3147511
• LogD (pH = 7.4): 2.3149686
• Log P: 2.3149714
• 摩尔折射率: 101.9455 cm^3
• 极化性: 30.512423 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: 2.56
• LOG S: -3.48
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4