2-{2-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazine

• ChemBase编号: 723873
• 分子式: C13H12N4OS
• 平均质量: 272.32558
• 单一同位素质量: 272.07318202
• SMILES: n1c(noc1CCc1nccnc1)Cc1cscc1
• Canonical SMILES: c1cnc(cn1)CCc1onc(n1)Cc1cscc1
• InChI: InChI=1S/C13H12N4OS/c1(11-8-14-4-5-15-11)2-13-16-12(17-18-13)7-10-3-6-19-9-10/h3-6,8-9H,1-2,7H2
• InChIKey: YAPHNYXVZOQIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazine
• IUPAC传统名: 2-{2-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazine
• 别名: 2-{2-[3-(3-thienylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7457149
• LogD (pH = 7.4): 1.7457315
• Log P: 1.7457317
• 摩尔折射率: 72.1522 cm^3
• 极化性: 26.822123 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.21
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5