N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 657416
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1ccc([nH]c1=O)c1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H20N2O4S/c1-2-20(14-10-11-25(23,24)12-14)18(22)15-8-9-16(19-17(15)21)13-6-4-3-5-7-13/h3-9,14H,2,10-12H2,1H3,(H,19,21)
• InChIKey: SLFDVBOZYNCFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.109075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32069936
• LogD (pH = 7.4): -0.3214404
• Log P: -0.32068938
• 摩尔折射率: 96.7179 cm^3
• 极化性: 37.173542 Å^3
• 极化表面积: 83.55 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: 1
• Log P: -0.05
• LOG S: -3.1
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4