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

• ChemBase编号: 827660
• 分子式: C22H26N2O5S2
• 平均质量: 462.58224
• 单一同位素质量: 462.12831394
• SMILES: c1(c(c2c(s1)CN(C(=O)C1CCC1)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(cc1)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)C)C(=O)C1CCC1
• InChI: InChI=1S/C22H26N2O5S2/c1-14-6-8-15(9-7-14)12-23-31(27,28)22-19(21(26)29-2)17-10-11-24(13-18(17)30-22)20(25)16-4-3-5-16/h6-9,16,23H,3-5,10-13H2,1-2H3
• InChIKey: LSFDUCMFHAPABO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-cyclobutanecarbonyl-2-{[(4-methylphenyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-cyclobutanecarbonyl-2-{[(4-methylphenyl)methyl]sulfamoyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(cyclobutylcarbonyl)-2-{[(4-methylbenzyl)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): 3.5530498
• LogD (pH = 7.4): 3.3897927
• Log P: 3.555746
• 摩尔折射率: 118.9652 cm^3
• 极化性: 46.476902 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: 2.86
• LOG S: -5.04
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5