2-({[1-(3-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 611013
• 分子式: C20H18FN5OS
• 平均质量: 395.4532232
• 单一同位素质量: 395.12160944
• SMILES: n1(c(nc(n1)CCc1ccccc1)CSc1oc(nn1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1CSc1nnc(o1)C)CCc1ccccc1
• InChI: InChI=1S/C20H18FN5OS/c1-14-23-24-20(27-14)28-13-19-22-18(11-10-15-6-3-2-4-7-15)25-26(19)17-9-5-8-16(21)12-17/h2-9,12H,10-11,13H2,1H3
• InChIKey: ONWJAJNQDTVHIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(3-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-({[2-(3-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole
• 别名: 2-({[1-(3-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}thio)-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2299495
• LogD (pH = 7.4): 4.2299657
• Log P: 4.2299657
• 摩尔折射率: 109.4432 cm^3
• 极化性: 40.70624 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -5.47
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 7