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

• ChemBase编号: 763090
• 分子式: C21H23ClN2O5S2
• 平均质量: 483.00072
• 单一同位素质量: 482.07369153
• SMILES: c1(c(c2c(s1)CN(C(=O)C1CCC1)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)Cl)C(=O)C1CCC1
• InChI: InChI=1S/C21H23ClN2O5S2/c1-29-20(26)18-16-9-10-24(19(25)14-3-2-4-14)12-17(16)30-21(18)31(27,28)23-11-13-5-7-15(22)8-6-13/h5-8,14,23H,2-4,9-12H2,1H3
• InChIKey: KDJOMYYTRRGNOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(4-chlorophenyl)methyl]sulfamoyl}-6-cyclobutanecarbonyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[(4-chlorophenyl)methyl]sulfamoyl}-6-cyclobutanecarbonyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(4-chlorobenzyl)amino]sulfonyl}-6-(cyclobutylcarbonyl)-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): 3.643673
• LogD (pH = 7.4): 3.480416
• Log P: 3.6463692
• 摩尔折射率: 118.7288 cm^3
• 极化性: 46.642456 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: 3.08
• LOG S: -5.22
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5