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

• ChemBase编号: 794918
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(NCc2cnccc2)cc1
• Canonical SMILES: c1ccc(cc1)CCc1noc(n1)c1ccc(nc1)NCc1cccnc1
• InChI: InChI=1S/C21H19N5O/c1-2-5-16(6-3-1)8-10-20-25-21(27-26-20)18-9-11-19(24-15-18)23-14-17-7-4-12-22-13-17/h1-7,9,11-13,15H,8,10,14H2,(H,23,24)
• InChIKey: ASTISEUQJDKUFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.351637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.838089
• LogD (pH = 7.4): 4.021969
• Log P: 4.02463
• 摩尔折射率: 116.5291 cm^3
• 极化性: 39.614727 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.84
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 7