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

• ChemBase编号: 542651
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NCc2cnccc2)cc1
• Canonical SMILES: c1ccc(cc1)CCCc1noc(n1)c1ccc(nc1)NCc1cccnc1
• InChI: InChI=1S/C22H21N5O/c1-2-6-17(7-3-1)8-4-10-21-26-22(28-27-21)19-11-12-20(25-16-19)24-15-18-9-5-13-23-14-18/h1-3,5-7,9,11-14,16H,4,8,10,15H2,(H,24,25)
• InChIKey: BZNOMRPZINNEHZ-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-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 18.351797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2583237
• LogD (pH = 7.4): 4.442208
• Log P: 4.4448695
• 摩尔折射率: 121.1301 cm^3
• 极化性: 41.459064 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