N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 625387
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(cc(=O)c(co1)O)C(=O)NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: O=C(c1occ(c(=O)c1)O)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C19H23N3O4/c23-15-11-17(26-13-16(15)24)19(25)21-12-14-7-6-8-20-18(14)22-9-4-2-1-3-5-10-22/h6-8,11,13,24H,1-5,9-10,12H2,(H,21,25)
• InChIKey: YUOYINASPWPJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-hydroxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-hydroxy-4-oxopyran-2-carboxamide
• 别名: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.17
• LOG S: -2.81
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.6394205
• LogD (pH = 7.4): 2.2987304
• Log P: 2.3375206
• 摩尔折射率: 100.4689 cm^3
• 极化性: 37.03162 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.872977
• 质子受体: 6
• 质子供体: 2