2-[5-(2,3-dimethoxyphenoxymethyl)-1,2,4-oxadiazol-3-yl]pyrazine

• ChemBase编号: 327008
• 分子式: C15H14N4O4
• 平均质量: 314.29606
• 单一同位素质量: 314.10150495
• SMILES: c1(nc(on1)COc1c(c(OC)ccc1)OC)c1nccnc1
• Canonical SMILES: COc1c(cccc1OC)OCc1onc(n1)c1cnccn1
• InChI: InChI=1S/C15H14N4O4/c1-20-11-4-3-5-12(14(11)21-2)22-9-13-18-15(19-23-13)10-8-16-6-7-17-10/h3-8H,9H2,1-2H3
• InChIKey: ZTNSHEGIRDSWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,3-dimethoxyphenoxymethyl)-1,2,4-oxadiazol-3-yl]pyrazine
• IUPAC传统名: 2-[5-(2,3-dimethoxyphenoxymethyl)-1,2,4-oxadiazol-3-yl]pyrazine
• 别名: 2-{5-[(2,3-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.372529
• LogD (pH = 7.4): 1.3725293
• Log P: 1.3725293
• 摩尔折射率: 90.7286 cm^3
• 极化性: 31.1474 Å^3
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.64
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 6