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

• ChemBase编号: 595509
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(noc1CCC(=O)NCCc1nccnc1)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCCc1cnccn1
• InChI: InChI=1S/C17H17N5O2/c23-15(20-9-8-14-12-18-10-11-19-14)6-7-16-21-17(22-24-16)13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H,20,23)
• InChIKey: FAQQPMWLRDPISV-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-(pyrazin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[2-(pyrazin-2-yl)ethyl]propanamide
• 别名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[2-(2-pyrazinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.861533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2040827
• LogD (pH = 7.4): 1.204087
• Log P: 1.2040871
• 摩尔折射率: 98.6141 cm^3
• 极化性: 33.938713 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.41
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 7