N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfamoylthiophene-2-carboxamide

• ChemBase编号: 492825
• 分子式: C12H14N2O4S2
• 平均质量: 314.38056
• 单一同位素质量: 314.03949894
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1sccc1S(=O)(=O)N)C
• InChI: InChI=1S/C12H14N2O4S2/c1-8-3-4-9(18-8)7-14(2)12(15)11-10(5-6-19-11)20(13,16)17/h3-6H,7H2,1-2H3,(H2,13,16,17)
• InChIKey: GFMJDFKHCBQENV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfamoylthiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfamoylthiophene-2-carboxamide
• 别名: 3-(aminosulfonyl)-N-methyl-N-[(5-methyl-2-furyl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.990156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.774307
• LogD (pH = 7.4): 0.7646841
• Log P: 0.77443147
• 摩尔折射率: 76.1308 cm^3
• 极化性: 29.198883 Å^3
• 极化表面积: 93.61 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: 0.26
• LOG S: -3.02
• 极化表面积: 93.61 Å^2
• 可自由旋转的化学键: 4