N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 852098
• 分子式: C14H16N2O4S
• 平均质量: 308.35284
• 单一同位素质量: 308.083078
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H16N2O4S/c17-13(15-10-5-6-21(19,20)8-10)11-7-9-3-1-2-4-12(9)16-14(11)18/h5-7,10H,1-4,8H2,(H,15,17)(H,16,18)
• InChIKey: RBWDAEOZSLZYTJ-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-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.959819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9341156
• LogD (pH = 7.4): -0.93422
• Log P: -0.93411404
• 摩尔折射率: 78.7235 cm^3
• 极化性: 30.274574 Å^3
• 极化表面积: 92.34 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: 2
• Log P: -0.93
• LOG S: -1.97
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 2