5-methyl-3-[4-({4-[2-(methylsulfanyl)propyl]-1H-1,2,3-triazol-1-yl}methyl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 747141
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: n1c(noc1C)c1ccc(Cn2nnc(c2)CC(SC)C)cc1
• Canonical SMILES: CSC(Cc1nnn(c1)Cc1ccc(cc1)c1noc(n1)C)C
• InChI: InChI=1S/C16H19N5OS/c1-11(23-3)8-15-10-21(20-18-15)9-13-4-6-14(7-5-13)16-17-12(2)22-19-16/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: UOOGKXQQLGEGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[4-({4-[2-(methylsulfanyl)propyl]-1H-1,2,3-triazol-1-yl}methyl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-methyl-3-[4-({4-[2-(methylsulfanyl)propyl]-1,2,3-triazol-1-yl}methyl)phenyl]-1,2,4-oxadiazole
• 别名: 5-methyl-3-[4-({4-[2-(methylthio)propyl]-1H-1,2,3-triazol-1-yl}methyl)phenyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3906407
• LogD (pH = 7.4): 3.390645
• Log P: 3.390645
• 摩尔折射率: 114.5396 cm^3
• 极化性: 35.112694 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.84
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6