N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 394703
• 分子式: C17H16N2O5S
• 平均质量: 360.38434
• 单一同位素质量: 360.07799262
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(=O)[nH]c(cc2)c2ccc(cc2)OC)C=C1
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H16N2O5S/c1-24-13-4-2-11(3-5-13)15-7-6-14(17(21)19-15)16(20)18-12-8-9-25(22,23)10-12/h2-9,12H,10H2,1H3,(H,18,20)(H,19,21)
• InChIKey: KNUKLVNMUWWVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• Log P: -0.4
• LOG S: -2.8
• 极化表面积: 105.33 Å^2
• 质子受体: 5
• 质子供体: 2

JChem

• 里宾斯基五规则: true
• LogD (pH = 5.5): -0.7426894
• LogD (pH = 7.4): -0.7434191
• Log P: -0.7426799
• 摩尔折射率: 93.4459 cm^3
• 极化性: 35.799427 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 4
• Acid pKa: 10.115978
• 质子受体: 5
• 质子供体: 2