N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 616712
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc3nc(c(nc3cc2)C)C)C=C1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H15N3O3S/c1-9-10(2)17-14-7-11(3-4-13(14)16-9)15(19)18-12-5-6-22(20,21)8-12/h3-7,12H,8H2,1-2H3,(H,18,19)
• InChIKey: ZPLAYINLBZQOAP-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)-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.93

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.79264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26769322
• LogD (pH = 7.4): -0.26761752
• Log P: -0.26761654
• 摩尔折射率: 81.0696 cm^3
• 极化性: 32.994553 Å^3
• 极化表面积: 89.02 Å^2