N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}cyclopentanamine

• ChemBase编号: 617716
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1c(onc1c1ccncc1)C(NC1CCCC1)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)NC1CCCC1
• InChI: InChI=1S/C14H18N4O/c1-10(16-12-4-2-3-5-12)14-17-13(18-19-14)11-6-8-15-9-7-11/h6-10,12,16H,2-5H2,1H3
• InChIKey: PLEOFQXLEMKBGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}cyclopentanamine
• IUPAC传统名: N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}cyclopentanamine
• 别名: N-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]cyclopentanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06923436
• LogD (pH = 7.4): 1.8050457
• Log P: 2.406378
• 摩尔折射率: 83.4104 cm^3
• 极化性: 28.505491 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.22
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4