5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]pyridin-2-amine

• ChemBase编号: 562341
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(NCCc2ncsc2)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)NCCc1cscn1
• InChI: InChI=1S/C19H17N5O2S/c1-25-16-5-2-13(3-6-16)18-23-19(26-24-18)14-4-7-17(21-10-14)20-9-8-15-11-27-12-22-15/h2-7,10-12H,8-9H2,1H3,(H,20,21)
• InChIKey: NTEXETOSIGEJIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.94569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4598546
• LogD (pH = 7.4): 3.5816915
• Log P: 3.5834997
• 摩尔折射率: 125.9986 cm^3
• 极化性: 39.72497 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: 3.33
• LOG S: -5.43
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6