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

• ChemBase编号: 596230
• 分子式: C14H18N2O4S
• 平均质量: 310.36872
• 单一同位素质量: 310.09872807
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H18N2O4S/c1-4-12-9(2)7-11(14(18)16(12)3)13(17)15-10-5-6-21(19,20)8-10/h5-7,10H,4,8H2,1-3H3,(H,15,17)
• InChIKey: OHJJIDVNNGVZLF-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-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.048982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6912811
• LogD (pH = 7.4): -0.6912816
• Log P: -0.6912807
• 摩尔折射率: 80.8214 cm^3
• 极化性: 30.987677 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.39
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 3