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

• ChemBase编号: 563762
• 分子式: C18H13ClN2O4
• 平均质量: 356.75982
• 单一同位素质量: 356.05638459
• SMILES: c1(cc(=O)c(co1)O)C(=O)NC(c1ccc(cc1)Cl)c1ccncc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccncc1)NC(=O)c1occ(c(=O)c1)O
• InChI: InChI=1S/C18H13ClN2O4/c19-13-3-1-11(2-4-13)17(12-5-7-20-8-6-12)21-18(24)16-9-14(22)15(23)10-25-16/h1-10,17,23H,(H,21,24)
• InChIKey: NDKPNOQBFKTKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-5-hydroxy-4-oxopyran-2-carboxamide
• 别名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.879548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1772914
• LogD (pH = 7.4): 2.268018
• Log P: 2.2838006
• 摩尔折射率: 93.4704 cm^3
• 极化性: 35.201344 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.53
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4