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

• ChemBase编号: 587790
• 分子式: C24H26N2O5S2
• 平均质量: 486.60364
• 单一同位素质量: 486.12831394
• SMILES: c1(S(=O)(=O)Nc2c(c(ccc2)C)C)c(c2c(s1)CN(Cc1c(O)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1C)C)Cc1ccccc1O
• InChI: InChI=1S/C24H26N2O5S2/c1-15-7-6-9-19(16(15)2)25-33(29,30)24-22(23(28)31-3)18-11-12-26(14-21(18)32-24)13-17-8-4-5-10-20(17)27/h4-10,25,27H,11-14H2,1-3H3
• InChIKey: DFBIOTQEXMEADO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.4360266
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8131227
• LogD (pH = 7.4): 4.013249
• Log P: 3.97614
• 摩尔折射率: 129.4935 cm^3
• 极化性: 50.1469 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 4.06
• LOG S: -4.14
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5