methyl 2-{[(4-fluorophenyl)methyl]sulfamoyl}-6-(1-methylcyclopropanecarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 375756
• 分子式: C21H23FN2O5S2
• 平均质量: 466.5461232
• 单一同位素质量: 466.10324207
• SMILES: c1(c(c2c(s1)CN(C(=O)C1(CC1)C)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)F)C(=O)C1(C)CC1
• InChI: InChI=1S/C21H23FN2O5S2/c1-21(8-9-21)20(26)24-10-7-15-16(12-24)30-19(17(15)18(25)29-2)31(27,28)23-11-13-3-5-14(22)6-4-13/h3-6,23H,7-12H2,1-2H3
• InChIKey: CYCLQTMLTKDCRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(4-fluorophenyl)methyl]sulfamoyl}-6-(1-methylcyclopropanecarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[(4-fluorophenyl)methyl]sulfamoyl}-6-(1-methylcyclopropanecarbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(4-fluorobenzyl)amino]sulfonyl}-6-[(1-methylcyclopropyl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.652769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2937758
• LogD (pH = 7.4): 3.130519
• Log P: 3.296472
• 摩尔折射率: 114.0404 cm^3
• 极化性: 44.46836 Å^3
• 极化表面积: 92.78 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: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.56
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5