3-[(methylsulfanyl)methyl]-5-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole

• ChemBase编号: 755009
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(c2nc(no2)CSC)nnn(c1)CCc1ccccc1
• Canonical SMILES: CSCc1noc(n1)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C14H15N5OS/c1-21-10-13-15-14(20-17-13)12-9-19(18-16-12)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3
• InChIKey: PEFSCNCNHLGODL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylsulfanyl)methyl]-5-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-[(methylsulfanyl)methyl]-5-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• 别名: 3-[(methylthio)methyl]-5-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]-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): 3.1353254
• LogD (pH = 7.4): 3.1353257
• Log P: 3.1353257
• 摩尔折射率: 105.1363 cm^3
• 极化性: 31.546307 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: 2.19
• LOG S: -3.27
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6