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

• ChemBase编号: 661408
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)CCC(=O)NC1CCCC1)C
• Canonical SMILES: O=C(NC(c1onc(n1)c1cccnc1)C)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C18H23N5O3/c1-12(18-22-17(23-26-18)13-5-4-10-19-11-13)20-15(24)8-9-16(25)21-14-6-2-3-7-14/h4-5,10-12,14H,2-3,6-9H2,1H3,(H,20,24)(H,21,25)
• InChIKey: NACSCHYJRFBJGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.491651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1249601
• LogD (pH = 7.4): 1.1306577
• Log P: 1.1307341
• 摩尔折射率: 105.6918 cm^3
• 极化性: 36.804554 Å^3
• 极化表面积: 110.01 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: 2
• Log P: 0.29
• LOG S: -3.37
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 7