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

• ChemBase编号: 645896
• 分子式: C23H23FN2O5S2
• 平均质量: 490.5675232
• 单一同位素质量: 490.10324207
• SMILES: c1(S(=O)(=O)Nc2ccccc2)c(c2c(s1)CN(Cc1cc(c(cc1)F)OC)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C23H23FN2O5S2/c1-30-19-12-15(8-9-18(19)24)13-26-11-10-17-20(14-26)32-23(21(17)22(27)31-2)33(28,29)25-16-6-4-3-5-7-16/h3-9,12,25H,10-11,13-14H2,1-2H3
• InChIKey: ADZGPWWNFKKROH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.94649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.782777
• LogD (pH = 7.4): 3.3481088
• Log P: 3.7334745
• 摩尔折射率: 124.1098 cm^3
• 极化性: 48.25104 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.34
• LOG S: -3.84
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5