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

• ChemBase编号: 636466
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NCc2ccncc2)cc1
• Canonical SMILES: c1ccc(cc1)CCCc1noc(n1)c1ccc(nc1)NCc1ccncc1
• InChI: InChI=1S/C22H21N5O/c1-2-5-17(6-3-1)7-4-8-21-26-22(28-27-21)19-9-10-20(25-16-19)24-15-18-11-13-23-14-12-18/h1-3,5-6,9-14,16H,4,7-8,15H2,(H,24,25)
• InChIKey: AXAFTJKPYFAJES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.442986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2207036
• LogD (pH = 7.4): 4.4415946
• Log P: 4.4448695
• 摩尔折射率: 121.1301 cm^3
• 极化性: 41.458805 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.31
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 8