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

• ChemBase编号: 665834
• 分子式: C23H23FN2O5S2
• 平均质量: 490.5675232
• 单一同位素质量: 490.10324207
• SMILES: c1(c(c2c(s1)CN(Cc1c(O)cccc1)CC2)C(=O)OC)S(=O)(=O)NCc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1cccc(c1)F)Cc1ccccc1O
• InChI: InChI=1S/C23H23FN2O5S2/c1-31-22(28)21-18-9-10-26(13-16-6-2-3-8-19(16)27)14-20(18)32-23(21)33(29,30)25-12-15-5-4-7-17(24)11-15/h2-8,11,25,27H,9-10,12-14H2,1H3
• InChIKey: WRWYSQSQOVNXPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.690641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0984206
• LogD (pH = 7.4): 3.9237437
• Log P: 3.9493663
• 摩尔折射率: 124.4625 cm^3
• 极化性: 48.185158 Å^3
• 极化表面积: 95.94 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: 7
• 质子供体: 2
• Log P: 3.93
• LOG S: -4.44
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6