methyl 6-benzoyl-2-[(2-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 724463
• 分子式: C24H24N2O5S2
• 平均质量: 484.58776
• 单一同位素质量: 484.11266388
• SMILES: c1(c(c2c(s1)CN(C(=O)c1ccccc1)CC2)C(=O)OC)S(=O)(=O)NCCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C24H24N2O5S2/c1-31-23(28)21-19-13-15-26(22(27)18-10-6-3-7-11-18)16-20(19)32-24(21)33(29,30)25-14-12-17-8-4-2-5-9-17/h2-11,25H,12-16H2,1H3
• InChIKey: AJYJNOOQRSLBMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6660132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.95818
• LogD (pH = 7.4): 3.7987611
• Log P: 3.9607954
• 摩尔折射率: 127.3493 cm^3
• 极化性: 49.265774 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: 4.22
• LOG S: -5.94
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6