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

• ChemBase编号: 334065
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NCc2nnn[nH]2)cc1
• Canonical SMILES: c1ccc(cc1)CCCc1noc(n1)c1ccc(nc1)NCc1nnn[nH]1
• InChI: InChI=1S/C18H18N8O/c1-2-5-13(6-3-1)7-4-8-16-21-18(27-24-16)14-9-10-15(19-11-14)20-12-17-22-25-26-23-17/h1-3,5-6,9-11H,4,7-8,12H2,(H,19,20)(H,22,23,25,26)
• InChIKey: LLOBXJCVDBMBOW-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-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-(1H-tetrazol-5-ylmethyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 4.0329466
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8633839
• LogD (pH = 7.4): 1.6080786
• Log P: 2.0159304
• 摩尔折射率: 114.8746 cm^3
• 极化性: 37.44019 Å^3
• 极化表面积: 118.3 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: 7
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.29
• 极化表面积: 118.3 Å^2
• 可自由旋转的化学键: 8