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

• ChemBase编号: 345763
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: n1c(onc1CCNc1oc(nn1)CCC)C1CCCC1
• Canonical SMILES: CCCc1nnc(o1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C14H21N5O2/c1-2-5-12-17-18-14(20-12)15-9-8-11-16-13(21-19-11)10-6-3-4-7-10/h10H,2-9H2,1H3,(H,15,18)
• InChIKey: WDUNJVIOFQKEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.836483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3844132
• LogD (pH = 7.4): 2.3844075
• Log P: 2.384423
• 摩尔折射率: 80.8 cm^3
• 极化性: 28.819508 Å^3
• 极化表面积: 89.87 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: 2.01
• LOG S: -3.04
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7