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

• ChemBase编号: 777629
• 分子式: C23H23FN2O4S2
• 平均质量: 474.5681232
• 单一同位素质量: 474.10832745
• SMILES: c1(S(=O)(=O)Nc2ccc(F)cc2)c(c2c(s1)CN(Cc1c(C)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)F)Cc1ccccc1C
• InChI: InChI=1S/C23H23FN2O4S2/c1-15-5-3-4-6-16(15)13-26-12-11-19-20(14-26)31-23(21(19)22(27)30-2)32(28,29)25-18-9-7-17(24)8-10-18/h3-10,25H,11-14H2,1-2H3
• InChIKey: GEJBZAAOBROVMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.4051986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9540112
• LogD (pH = 7.4): 3.9985275
• Log P: 4.085672
• 摩尔折射率: 122.6878 cm^3
• 极化性: 47.46354 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: 4.95
• LOG S: -4.21
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5