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

• ChemBase编号: 530129
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: n1c(noc1C)CN(Cc1cc(SC)ccc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1cccc(c1)SC
• InChI: InChI=1S/C14H19N3OS/c1-4-17(10-14-15-11(2)18-16-14)9-12-6-5-7-13(8-12)19-3/h5-8H,4,9-10H2,1-3H3
• InChIKey: VMGSGZWFRCWKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine
• 别名: N-[(5-methyl-1,2,4-oxadiazol-3-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): 2.57844
• LogD (pH = 7.4): 3.1231093
• Log P: 3.137214
• 摩尔折射率: 81.2883 cm^3
• 极化性: 30.56271 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.66
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6