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

• ChemBase编号: 490240
• 分子式: C22H25FN2O6S2
• 平均质量: 496.5721032
• 单一同位素质量: 496.11380675
• SMILES: c1(c(c2c(s1)CN(C(=O)C(=O)CC(C)C)CC2)C(=O)OC)S(=O)(=O)NCc1c(F)cccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccccc1F)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C22H25FN2O6S2/c1-13(2)10-17(26)20(27)25-9-8-15-18(12-25)32-22(19(15)21(28)31-3)33(29,30)24-11-14-6-4-5-7-16(14)23/h4-7,13,24H,8-12H2,1-3H3
• InChIKey: YZZMSJIWQGKWCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.652427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6793067
• LogD (pH = 7.4): 3.5159495
• Log P: 3.682005
• 摩尔折射率: 121.2627 cm^3
• 极化性: 47.1399 Å^3
• 极化表面积: 109.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.21
• 极化表面积: 109.85 Å^2
• 可自由旋转的化学键: 6