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

• ChemBase编号: 834777
• 分子式: C14H18FN3OS
• 平均质量: 295.3756232
• 单一同位素质量: 295.11546143
• SMILES: n1c(noc1CNC(Cc1c(F)cccc1)C)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(Cc1ccccc1F)C
• InChI: InChI=1S/C14H18FN3OS/c1-10(7-11-5-3-4-6-12(11)15)16-8-14-17-13(9-20-2)18-19-14/h3-6,10,16H,7-9H2,1-2H3
• InChIKey: LXAGVTIQRIRIQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4266096
• LogD (pH = 7.4): 2.9012296
• Log P: 3.105378
• 摩尔折射率: 80.3565 cm^3
• 极化性: 30.268253 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: 2.12
• LOG S: -2.16
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 7