2-[5-(2,6-dimethoxyphenoxymethyl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 355054
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: n1c(noc1COc1c(OC)cccc1OC)c1ncccc1
• Canonical SMILES: COc1cccc(c1OCc1onc(n1)c1ccccn1)OC
• InChI: InChI=1S/C16H15N3O4/c1-20-12-7-5-8-13(21-2)15(12)22-10-14-18-16(19-23-14)11-6-3-4-9-17-11/h3-9H,10H2,1-2H3
• InChIKey: CVZNVHXYVZFHNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,6-dimethoxyphenoxymethyl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 2-[5-(2,6-dimethoxyphenoxymethyl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 2-{5-[(2,6-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6062963
• LogD (pH = 7.4): 2.6062963
• Log P: 2.6062963
• 摩尔折射率: 92.8855 cm^3
• 极化性: 32.004 Å^3
• 极化表面积: 79.5 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: 7
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.13
• 极化表面积: 79.5 Å^2
• 可自由旋转的化学键: 6