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

• ChemBase编号: 434275
• 分子式: C22H21FN2O4S2
• 平均质量: 460.5415432
• 单一同位素质量: 460.09267738
• SMILES: c1(S(=O)(=O)Nc2ccc(F)cc2)c(c2c(s1)CN(CC2)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C22H21FN2O4S2/c1-29-21(26)20-18-11-12-25(13-15-5-3-2-4-6-15)14-19(18)30-22(20)31(27,28)24-17-9-7-16(23)8-10-17/h2-10,24H,11-14H2,1H3
• InChIKey: GEYNMBUXRRCKSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.349269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6210248
• LogD (pH = 7.4): 3.4978707
• Log P: 3.706216
• 摩尔折射率: 117.6466 cm^3
• 极化性: 45.70585 Å^3
• 极化表面积: 75.71 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: 4.5
• LOG S: -4.22
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5