N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 775420
• 分子式: C14H11FN2O3S
• 平均质量: 306.3121432
• 单一同位素质量: 306.04744144
• SMILES: S1(=O)(=O)CC(NC(=O)c2nc3c(F)cccc3cc2)C=C1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H11FN2O3S/c15-11-3-1-2-9-4-5-12(17-13(9)11)14(18)16-10-6-7-21(19,20)8-10/h1-7,10H,8H2,(H,16,18)
• InChIKey: MMMQBBWUTOUWTG-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)-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-8-fluoroquinoline-2-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.951162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83001745
• LogD (pH = 7.4): 0.83001745
• Log P: 0.83001745
• 摩尔折射率: 74.2599 cm^3
• 极化性: 30.056917 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: 0.9
• LOG S: -2.87
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 2