N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 788845
• 分子式: C12H14N2O4S
• 平均质量: 282.31556
• 单一同位素质量: 282.06742794
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H14N2O4S/c1-7-5-10(11(15)13-8(7)2)12(16)14-9-3-4-19(17,18)6-9/h3-5,9H,6H2,1-2H3,(H,13,15)(H,14,16)
• InChIKey: VIUFQKSIWHPMLN-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)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.998027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4374807
• LogD (pH = 7.4): -1.4375763
• Log P: -1.4374791
• 摩尔折射率: 71.4007 cm^3
• 极化性: 27.33081 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.37
• LOG S: -1.4
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 2