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

• ChemBase编号: 628116
• 分子式: C19H19F3N2O5S2
• 平均质量: 476.4897696
• 单一同位素质量: 476.06874838
• SMILES: c1(c(c2c(s1)CN(C(=O)Cc1cc(C(F)(F)F)ccc1)CC2)C(=O)OC)S(=O)(=O)NC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O5S2/c1-23-31(27,28)18-16(17(26)29-2)13-6-7-24(10-14(13)30-18)15(25)9-11-4-3-5-12(8-11)19(20,21)22/h3-5,8,23H,6-7,9-10H2,1-2H3
• InChIKey: CKWBMVGTUAKPFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6771617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8031254
• LogD (pH = 7.4): 2.6468856
• Log P: 2.8056748
• 摩尔折射率: 108.0068 cm^3
• 极化性: 41.222137 Å^3
• 极化表面积: 92.78 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: 2.34
• LOG S: -5.15
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4