ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 494986
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(nnc(o1)CC)CN(Cc1cc(SC)ccc1)CC
• Canonical SMILES: CCN(Cc1nnc(o1)CC)Cc1cccc(c1)SC
• InChI: InChI=1S/C15H21N3OS/c1-4-14-16-17-15(19-14)11-18(5-2)10-12-7-6-8-13(9-12)20-3/h6-9H,4-5,10-11H2,1-3H3
• InChIKey: ZEOFGRAXMWOSGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-[3-(methylthio)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2962178
• LogD (pH = 7.4): 2.4265568
• Log P: 2.5023475
• 摩尔折射率: 86.041 cm^3
• 极化性: 32.40424 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.21
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7