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

• ChemBase编号: 788261
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(NCCc2ncccc2)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)NCCc1ccccn1
• InChI: InChI=1S/C21H19N5O2/c1-27-18-8-5-15(6-9-18)20-25-21(28-26-20)16-7-10-19(24-14-16)23-13-11-17-4-2-3-12-22-17/h2-10,12,14H,11,13H2,1H3,(H,23,24)
• InChIKey: LGDABULLEGEKMP-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-(pyridin-2-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-pyridinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.947842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4229946
• LogD (pH = 7.4): 3.789294
• Log P: 3.7954202
• 摩尔折射率: 128.6333 cm^3
• 极化性: 41.05351 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: 3.49
• LOG S: -5.65
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6