methyl 6-[2-(4-fluorophenyl)acetyl]-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 530897
• 分子式: C23H21FN2O5S2
• 平均质量: 488.5516432
• 单一同位素质量: 488.087592
• SMILES: c1(S(=O)(=O)Nc2ccccc2)c(c2c(s1)CN(C(=O)Cc1ccc(F)cc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H21FN2O5S2/c1-31-22(28)21-18-11-12-26(20(27)13-15-7-9-16(24)10-8-15)14-19(18)32-23(21)33(29,30)25-17-5-3-2-4-6-17/h2-10,25H,11-14H2,1H3
• InChIKey: SPCNMHUMGGITLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(4-fluorophenyl)acetyl]-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(4-fluorophenyl)acetyl]-2-(phenylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(anilinosulfonyl)-6-[(4-fluorophenyl)acetyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.6928596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.543927
• LogD (pH = 7.4): 2.8460689
• Log P: 3.7284868
• 摩尔折射率: 122.0271 cm^3
• 极化性: 47.36514 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: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.13
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5