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

• ChemBase编号: 706197
• 分子式: C21H25F3N2O4S2
• 平均质量: 490.5594096
• 单一同位素质量: 490.12078395
• SMILES: c1(S(=O)(=O)NC(C)(C)C)c(c2c(s1)CN(Cc1c(C(F)(F)F)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC(C)(C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O4S2/c1-20(2,3)25-32(28,29)19-17(18(27)30-4)14-9-10-26(12-16(14)31-19)11-13-7-5-6-8-15(13)21(22,23)24/h5-8,25H,9-12H2,1-4H3
• InChIKey: ARDJNOFBBJPIFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6972456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2238398
• LogD (pH = 7.4): 4.3633842
• Log P: 4.5228734
• 摩尔折射率: 117.4319 cm^3
• 极化性: 44.959457 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.8
• LOG S: -3.84
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5