3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide

• ChemBase编号: 666911
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1c(noc1CCC(=O)NCCSc1ncn[nH]1)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H16N6O2S/c22-12(16-8-9-24-15-17-10-18-20-15)6-7-13-19-14(21-23-13)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,16,22)(H,17,18,20)
• InChIKey: CCIJTWMLRKNASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]propanamide
• 别名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 7.407513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0512683
• LogD (pH = 7.4): 1.7710214
• Log P: 2.0564713
• 摩尔折射率: 103.524 cm^3
• 极化性: 34.760002 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.17
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 8