3-(azocan-1-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 507714
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(noc1CNC(=O)CCN1CCCCCCC1)c1cnccc1
• Canonical SMILES: O=C(NCc1onc(n1)c1cccnc1)CCN1CCCCCCC1
• InChI: InChI=1S/C18H25N5O2/c24-16(8-12-23-10-4-2-1-3-5-11-23)20-14-17-21-18(22-25-17)15-7-6-9-19-13-15/h6-7,9,13H,1-5,8,10-12,14H2,(H,20,24)
• InChIKey: XNHAAIAAFOXHRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.927552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7714399
• LogD (pH = 7.4): -0.6758633
• Log P: 1.8080006
• 摩尔折射率: 106.6449 cm^3
• 极化性: 37.088776 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.26
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6