methyl 2-(benzylsulfamoyl)-6-[(2-methoxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 410509
• 分子式: C24H26N2O5S2
• 平均质量: 486.60364
• 单一同位素质量: 486.12831394
• SMILES: c1(c(c2c(s1)CN(Cc1c(OC)cccc1)CC2)C(=O)OC)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccccc1)Cc1ccccc1OC
• InChI: InChI=1S/C24H26N2O5S2/c1-30-20-11-7-6-10-18(20)15-26-13-12-19-21(16-26)32-24(22(19)23(27)31-2)33(28,29)25-14-17-8-4-3-5-9-17/h3-11,25H,12-16H2,1-2H3
• InChIKey: OLTGYWIVDBWQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(benzylsulfamoyl)-6-[(2-methoxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(benzylsulfamoyl)-6-[(2-methoxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(benzylamino)sulfonyl]-6-(2-methoxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7017183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.788381
• LogD (pH = 7.4): 3.9973788
• Log P: 4.1578674
• 摩尔折射率: 128.7284 cm^3
• 极化性: 50.370544 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.37
• LOG S: -4.23
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6