N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2,6-dimethylquinoline-3-carboxamide

• ChemBase编号: 461193
• 分子式: C16H16N2O3S
• 平均质量: 316.37484
• 单一同位素质量: 316.08816338
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(nc3c(c2)cc(cc3)C)C)C=C1
• Canonical SMILES: O=C(c1cc2cc(C)ccc2nc1C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H16N2O3S/c1-10-3-4-15-12(7-10)8-14(11(2)17-15)16(19)18-13-5-6-22(20,21)9-13/h3-8,13H,9H2,1-2H3,(H,18,19)
• InChIKey: GOMUVCQEZSNZEJ-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)-2,6-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2,6-dimethylquinoline-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.687508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9306266
• LogD (pH = 7.4): 0.9460563
• Log P: 0.94625676
• 摩尔折射率: 84.0482 cm^3
• 极化性: 33.871216 Å^3
• 极化表面积: 76.13 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: 1
• Log P: 1.0
• LOG S: -2.36
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 2