6-ethyl-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 559518
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCC(c1ccc(cc1)O)O
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCC(c1ccc(cc1)O)O
• InChI: InChI=1S/C16H18N2O4/c1-2-12-7-11(8-15(21)18-12)16(22)17-9-14(20)10-3-5-13(19)6-4-10/h3-8,14,19-20H,2,9H2,1H3,(H,17,22)(H,18,21)
• InChIKey: PTZBHGSQSPEMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.457014
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.38376915
• LogD (pH = 7.4): 0.3800599
• Log P: 0.3838172
• 摩尔折射率: 83.6625 cm^3
• 极化性: 31.193016 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.29
• LOG S: -1.89
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5