N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-methoxy-5-methylthiophene-2-carboxamide

• ChemBase编号: 834420
• 分子式: C11H13NO4S2
• 平均质量: 287.35522
• 单一同位素质量: 287.0285999
• SMILES: c1(C(=O)NC2CS(=O)(=O)C=C2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)NC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C11H13NO4S2/c1-7-5-9(16-2)10(17-7)11(13)12-8-3-4-18(14,15)6-8/h3-5,8H,6H2,1-2H3,(H,12,13)
• InChIKey: DJKJERLSCKVNFL-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)-3-methoxy-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-methoxy-5-methylthiophene-2-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-methoxy-5-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54488146
• LogD (pH = 7.4): 0.5448814
• Log P: 0.54488146
• 摩尔折射率: 68.9036 cm^3
• 极化性: 26.81925 Å^3
• 极化表面积: 72.47 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: 0.19
• LOG S: -1.46
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 3