5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine

• ChemBase编号: 782387
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NCc2cnccc2)cc1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)c1ccc(nc1)NCc1cccnc1
• InChI: InChI=1S/C20H17N5O2/c1-2-6-17(7-3-1)26-14-19-24-20(27-25-19)16-8-9-18(23-13-16)22-12-15-5-4-10-21-11-15/h1-11,13H,12,14H2,(H,22,23)
• InChIKey: KNXYVFJTQNZLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.334366
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1003797
• LogD (pH = 7.4): 3.28376
• Log P: 3.2864132
• 摩尔折射率: 113.1683 cm^3
• 极化性: 38.601547 Å^3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.01
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 7