N-(2-hydroxypyridin-3-yl)azocane-1-carboxamide

• ChemBase编号: 606413
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C(=O)(Nc1c(nccc1)O)N1CCCCCCC1
• Canonical SMILES: O=C(N1CCCCCCC1)Nc1cccnc1O
• InChI: InChI=1S/C13H19N3O2/c17-12-11(7-6-8-14-12)15-13(18)16-9-4-2-1-3-5-10-16/h6-8H,1-5,9-10H2,(H,14,17)(H,15,18)
• InChIKey: GHSBQXVOEMRIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxypyridin-3-yl)azocane-1-carboxamide
• IUPAC传统名: N-(2-hydroxypyridin-3-yl)azocane-1-carboxamide
• 别名: N-(2-hydroxypyridin-3-yl)azocane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.436742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.137401
• LogD (pH = 7.4): 2.1370945
• Log P: 2.137486
• 摩尔折射率: 70.8726 cm^3
• 极化性: 26.388853 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -1.94
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 1