5-hydroxy-N-[(3-methylphenyl)(thiophen-2-yl)methyl]-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 568442
• 分子式: C18H15NO4S
• 平均质量: 341.381
• 单一同位素质量: 341.07217897
• SMILES: c1(cc(=O)c(co1)O)C(=O)NC(c1sccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(c1cccs1)NC(=O)c1occ(c(=O)c1)O
• InChI: InChI=1S/C18H15NO4S/c1-11-4-2-5-12(8-11)17(16-6-3-7-24-16)19-18(22)15-9-13(20)14(21)10-23-15/h2-10,17,21H,1H3,(H,19,22)
• InChIKey: NPASNODGIQXRDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(3-methylphenyl)(thiophen-2-yl)methyl]-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(3-methylphenyl)(thiophen-2-yl)methyl]-4-oxopyran-2-carboxamide
• 别名: 5-hydroxy-N-[(3-methylphenyl)(2-thienyl)methyl]-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.006183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3235958
• LogD (pH = 7.4): 3.3131113
• Log P: 3.3237312
• 摩尔折射率: 92.7536 cm^3
• 极化性: 34.634724 Å^3
• 极化表面积: 75.63 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: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.6
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4