{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}[4-(methylsulfanyl)butan-2-yl]amine

• ChemBase编号: 613694
• 分子式: C14H17F2N3OS
• 平均质量: 313.3660864
• 单一同位素质量: 313.10603962
• SMILES: c1(nc(no1)CNC(CCSC)C)c1c(F)cccc1F
• Canonical SMILES: CSCCC(NCc1noc(n1)c1c(F)cccc1F)C
• InChI: InChI=1S/C14H17F2N3OS/c1-9(6-7-21-2)17-8-12-18-14(20-19-12)13-10(15)4-3-5-11(13)16/h3-5,9,17H,6-8H2,1-2H3
• InChIKey: SZPIGQPSPWGVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}[4-(methylsulfanyl)butan-2-yl]amine
• IUPAC传统名: {[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}[4-(methylsulfanyl)butan-2-yl]amine
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(methylthio)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5243026
• LogD (pH = 7.4): 3.155999
• Log P: 3.508566
• 摩尔折射率: 91.2233 cm^3
• 极化性: 30.739386 Å^3
• 极化表面积: 50.95 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: 1
• Log P: 2.73
• LOG S: -2.81
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 7