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

• ChemBase编号: 558976
• 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(CC)C)c(c2c(s1)CN(Cc1c(C(F)(F)F)cccc1)CC2)C(=O)OC
• Canonical SMILES: CCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C21H25F3N2O4S2/c1-4-13(2)25-32(28,29)20-18(19(27)30-3)15-9-10-26(12-17(15)31-20)11-14-7-5-6-8-16(14)21(22,23)24/h5-8,13,25H,4,9-12H2,1-3H3
• InChIKey: AGCARFHUCYXDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(butan-2-yl)sulfamoyl]-6-{[2-(trifluoromethyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(sec-butyl)sulfamoyl]-6-{[2-(trifluoromethyl)phenyl]methyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(sec-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: 7.7056093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4655957
• LogD (pH = 7.4): 4.607688
• Log P: 4.764819
• 摩尔折射率: 117.3177 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.93
• LOG S: -4.07
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5