5-({[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1,3,4-thiadiazol-2-amine

• ChemBase编号: 850306
• 分子式: C12H10FN5OS2
• 平均质量: 323.3691032
• 单一同位素质量: 323.03108019
• SMILES: c1(nc(on1)CSc1sc(nn1)N)c1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)c1noc(n1)CSc1nnc(s1)N)C
• InChI: InChI=1S/C12H10FN5OS2/c1-6-2-3-7(13)4-8(6)10-15-9(19-18-10)5-20-12-17-16-11(14)21-12/h2-4H,5H2,1H3,(H2,14,16)
• InChIKey: PGNWPUUFKOBZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-({[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1,3,4-thiadiazol-2-amine
• 别名: 5-({[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}thio)-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.453658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1252975
• LogD (pH = 7.4): 3.1252992
• Log P: 3.1252992
• 摩尔折射率: 93.1671 cm^3
• 极化性: 29.842436 Å^3
• 极化表面积: 90.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.92
• 极化表面积: 90.72 Å^2
• 可自由旋转的化学键: 4