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

• ChemBase编号: 313376
• 分子式: C12H10N4OS
• 平均质量: 258.299
• 单一同位素质量: 258.05753196
• SMILES: n1c(c2ncc(nc2)C)onc1Cc1sccc1
• Canonical SMILES: Cc1cnc(cn1)c1onc(n1)Cc1cccs1
• InChI: InChI=1S/C12H10N4OS/c1-8-6-14-10(7-13-8)12-15-11(16-17-12)5-9-3-2-4-18-9/h2-4,6-7H,5H2,1H3
• InChIKey: QEDQFNYMEJYYCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1944993
• LogD (pH = 7.4): 2.1945007
• Log P: 2.1945007
• 摩尔折射率: 77.9176 cm^3
• 极化性: 25.74552 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.48
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3