methyl 2-(ethylsulfamoyl)-6-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 667570
• 分子式: C21H25F3N2O4S2
• 平均质量: 490.5594096
• 单一同位素质量: 490.12078395
• SMILES: c1(c(c2c(s1)CN(C(Cc1cc(C(F)(F)F)ccc1)C)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H25F3N2O4S2/c1-4-25-32(28,29)20-18(19(27)30-3)16-8-9-26(12-17(16)31-20)13(2)10-14-6-5-7-15(11-14)21(22,23)24/h5-7,11,13,25H,4,8-10,12H2,1-3H3
• InChIKey: KHBMPTHNHTTYFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(ethylsulfamoyl)-6-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(ethylsulfamoyl)-6-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(ethylamino)sulfonyl]-6-{1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.780393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1496365
• LogD (pH = 7.4): 4.26781
• Log P: 4.221856
• 摩尔折射率: 117.5487 cm^3
• 极化性: 44.8909 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.97
• LOG S: -5.09
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5