methyl 2-[(3,4-difluorophenyl)sulfamoyl]-6-[(2E)-2-methylbut-2-enoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 837306
• 分子式: C20H20F2N2O5S2
• 平均质量: 470.5100064
• 单一同位素质量: 470.07817019
• SMILES: c1(S(=O)(=O)Nc2cc(c(cc2)F)F)c(c2c(s1)CN(C(=O)/C(=C/C)/C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(c(c1)F)F)C(=O)/C(=C/C)/C
• InChI: InChI=1S/C20H20F2N2O5S2/c1-4-11(2)18(25)24-8-7-13-16(10-24)30-20(17(13)19(26)29-3)31(27,28)23-12-5-6-14(21)15(22)9-12/h4-6,9,23H,7-8,10H2,1-3H3/b11-4+
• InChIKey: RGJNDEZJBJUFFL-NYYWCZLTSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3,4-difluorophenyl)sulfamoyl]-6-[(2E)-2-methylbut-2-enoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(3,4-difluorophenyl)sulfamoyl]-6-[(2E)-2-methylbut-2-enoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3,4-difluorophenyl)amino]sulfonyl}-6-[(2E)-2-methyl-2-butenoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 5.650978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.376903
• LogD (pH = 7.4): 2.687776
• Log P: 3.5753274
• 摩尔折射率: 112.1999 cm^3
• 极化性: 42.876415 Å^3
• 极化表面积: 92.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -5.41
• 极化表面积: 92.78 Å^2