N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide

• ChemBase编号: 429850
• 分子式: C21H18N2O3S
• 平均质量: 378.44422
• 单一同位素质量: 378.10381345
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(nc3c2cccc3)c2ccc(cc2)C)C=C1
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C21H18N2O3S/c1-14-6-8-15(9-7-14)20-12-18(17-4-2-3-5-19(17)23-20)21(24)22-16-10-11-27(25,26)13-16/h2-12,16H,13H2,1H3,(H,22,24)
• InChIKey: GJYJGFQLWNNMGT-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-(4-methylphenyl)quinoline-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-(4-methylphenyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.10332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8477256
• LogD (pH = 7.4): 2.8479593
• Log P: 2.8479624
• 摩尔折射率: 104.2209 cm^3
• 极化性: 43.08312 Å^3
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.05
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 3