methyl 6-(3-fluorobenzoyl)-2-[(2-methylphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 535916
• 分子式: C23H21FN2O5S2
• 平均质量: 488.5516432
• 单一同位素质量: 488.087592
• SMILES: c1(S(=O)(=O)Nc2c(C)cccc2)c(c2c(s1)CN(C(=O)c1cc(F)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1C)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H21FN2O5S2/c1-14-6-3-4-9-18(14)25-33(29,30)23-20(22(28)31-2)17-10-11-26(13-19(17)32-23)21(27)15-7-5-8-16(24)12-15/h3-9,12,25H,10-11,13H2,1-2H3
• InChIKey: NJKMQXGMPFLQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(3-fluorobenzoyl)-2-[(2-methylphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(3-fluorobenzoyl)-2-[(2-methylphenyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3-fluorobenzoyl)-2-{[(2-methylphenyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.7077327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.081937
• LogD (pH = 7.4): 3.38125
• Log P: 4.2617426
• 摩尔折射率: 123.0169 cm^3
• 极化性: 47.08683 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.43
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4