5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-(pyridin-4-yl)pyridine

• ChemBase编号: 398445
• 分子式: C19H14N4O2
• 平均质量: 330.34006
• 单一同位素质量: 330.11167571
• SMILES: n1c(onc1COc1ccccc1)c1cnc(cc1)c1ccncc1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)c1ccc(nc1)c1ccncc1
• InChI: InChI=1S/C19H14N4O2/c1-2-4-16(5-3-1)24-13-18-22-19(25-23-18)15-6-7-17(21-12-15)14-8-10-20-11-9-14/h1-12H,13H2
• InChIKey: DVEWBOGZYDFBOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-(pyridin-4-yl)pyridine
• 别名: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4059572
• LogD (pH = 7.4): 3.4214501
• Log P: 3.4216518
• 摩尔折射率: 102.8126 cm^3
• 极化性: 36.999496 Å^3
• 极化表面积: 73.93 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: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.09
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 5