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

• ChemBase编号: 726785
• 分子式: C14H12N2O3S
• 平均质量: 288.32168
• 单一同位素质量: 288.05686325
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc3c(nc2)cccc3)C=C1
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H12N2O3S/c17-14(16-12-5-6-20(18,19)9-12)11-7-10-3-1-2-4-13(10)15-8-11/h1-8,12H,9H2,(H,16,17)
• InChIKey: CTFKIVPOAGNKPS-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)quinoline-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)quinoline-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.320911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3000892
• LogD (pH = 7.4): 0.3014478
• Log P: 0.3014652
• 摩尔折射率: 74.4155 cm^3
• 极化性: 30.346712 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: 0.36
• LOG S: -1.61
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 2