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

• ChemBase编号: 614346
• 分子式: C14H27N3OS
• 平均质量: 285.44868
• 单一同位素质量: 285.1874835
• SMILES: n1c(noc1CC(C)C)CN(CCC(SC)C)CC
• Canonical SMILES: CSC(CCN(Cc1noc(n1)CC(C)C)CC)C
• InChI: InChI=1S/C14H27N3OS/c1-6-17(8-7-12(4)19-5)10-13-15-14(18-16-13)9-11(2)3/h11-12H,6-10H2,1-5H3
• InChIKey: VIPZNQIJIQEKSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2438924
• LogD (pH = 7.4): 3.325214
• Log P: 3.3914354
• 摩尔折射率: 83.9986 cm^3
• 极化性: 32.03986 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.94
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 9