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

• ChemBase编号: 466826
• 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)CC1CC1)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)F)C(=O)CC1CC1
• InChI: InChI=1S/C21H23FN2O5S2/c1-29-20(26)19-16-8-9-24(18(25)10-13-2-3-13)12-17(16)30-21(19)31(27,28)23-11-14-4-6-15(22)7-5-14/h4-7,13,23H,2-3,8-12H2,1H3
• InChIKey: XQSGNMMBWBAPGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6527696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9263632
• LogD (pH = 7.4): 2.763106
• Log P: 2.9290593
• 摩尔折射率: 114.1145 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.02
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6