N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 679472
• 分子式: C15H14N2O4S
• 平均质量: 318.34766
• 单一同位素质量: 318.06742794
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(=O)n(c3c2cccc3)C)C=C1
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H14N2O4S/c1-17-13-5-3-2-4-11(13)12(8-14(17)18)15(19)16-10-6-7-22(20,21)9-10/h2-8,10H,9H2,1H3,(H,16,19)
• InChIKey: BPAIPIKOWNKLAL-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)-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-methyl-2-oxoquinoline-4-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.426879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.534723
• LogD (pH = 7.4): -0.53472257
• Log P: -0.53472257
• 摩尔折射率: 81.5743 cm^3
• 极化性: 31.655914 Å^3
• 极化表面积: 83.55 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: -0.41
• LOG S: -2.48
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 2