methyl 2-(tert-butylsulfamoyl)-6-[(3,4-difluorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 572735
• 分子式: C20H24F2N2O4S2
• 平均质量: 458.5423664
• 单一同位素质量: 458.1145557
• SMILES: c1(S(=O)(=O)NC(C)(C)C)c(c2c(s1)CN(Cc1cc(c(cc1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC(C)(C)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N2O4S2/c1-20(2,3)23-30(26,27)19-17(18(25)28-4)13-7-8-24(11-16(13)29-19)10-12-5-6-14(21)15(22)9-12/h5-6,9,23H,7-8,10-11H2,1-4H3
• InChIKey: RGFFWZIDXVQJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(tert-butylsulfamoyl)-6-[(3,4-difluorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(tert-butylsulfamoyl)-6-[(3,4-difluorophenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(tert-butylamino)sulfonyl]-6-(3,4-difluorobenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.695277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7883117
• LogD (pH = 7.4): 3.7743115
• Log P: 3.930429
• 摩尔折射率: 111.891 cm^3
• 极化性: 43.266388 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.14
• LOG S: -3.83
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5