N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 556713
• 分子式: C11H13NO4S2
• 平均质量: 287.35522
• 单一同位素质量: 287.0285999
• SMILES: S1(=O)(=O)CC(NC(=O)c2sc(cc2)COC)C=C1
• Canonical SMILES: COCc1ccc(s1)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C11H13NO4S2/c1-16-6-9-2-3-10(17-9)11(13)12-8-4-5-18(14,15)7-8/h2-5,8H,6-7H2,1H3,(H,12,13)
• InChIKey: LJVPKYLQJHFRFK-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)-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.987672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06490807
• LogD (pH = 7.4): 0.06490798
• Log P: 0.06490809
• 摩尔折射率: 68.7353 cm^3
• 极化性: 26.912903 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -1.0
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4