5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-4H-pyran-2-carboxamide

• ChemBase编号: 337555
• 分子式: C20H18N2O5
• 平均质量: 366.36732
• 单一同位素质量: 366.12157169
• SMILES: c1(C(=O)N(Cc2ncccc2)Cc2ccc(cc2)OC)cc(=O)c(co1)O
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1occ(c(=O)c1)O)Cc1ccccn1
• InChI: InChI=1S/C20H18N2O5/c1-26-16-7-5-14(6-8-16)11-22(12-15-4-2-3-9-21-15)20(25)19-10-17(23)18(24)13-27-19/h2-10,13,24H,11-12H2,1H3
• InChIKey: NBZDCKPCSUBMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-4H-pyran-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)pyran-2-carboxamide
• 别名: 5-hydroxy-N-(4-methoxybenzyl)-4-oxo-N-(2-pyridinylmethyl)-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.924435
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7496386
• LogD (pH = 7.4): 1.7544446
• Log P: 1.7674657
• 摩尔折射率: 99.8331 cm^3
• 极化性: 37.67441 Å^3
• 极化表面积: 88.96 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: 0.73
• LOG S: -3.13
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 5