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

• ChemBase编号: 505072
• 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)/C(=C/C)/C)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)F)C(=O)/C(=C/C)/C
• InChI: InChI=1S/C21H23FN2O5S2/c1-4-13(2)19(25)24-10-9-16-17(12-24)30-21(18(16)20(26)29-3)31(27,28)23-11-14-5-7-15(22)8-6-14/h4-8,23H,9-12H2,1-3H3/b13-4+
• InChIKey: LSUIXMSXGSSIHZ-YIXHJXPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6527586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.496443
• LogD (pH = 7.4): 3.3331838
• Log P: 3.49914
• 摩尔折射率: 116.8185 cm^3
• 极化性: 44.927177 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: 3.18
• LOG S: -5.78
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5