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

• ChemBase编号: 773278
• 分子式: C24H26N2O5S2
• 平均质量: 486.60364
• 单一同位素质量: 486.12831394
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(Cc1c(O)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cc(C)cc(c1)C)Cc1ccccc1O
• InChI: InChI=1S/C24H26N2O5S2/c1-15-10-16(2)12-18(11-15)25-33(29,30)24-22(23(28)31-3)19-8-9-26(14-21(19)32-24)13-17-6-4-5-7-20(17)27/h4-7,10-12,25,27H,8-9,13-14H2,1-3H3
• InChIKey: IUOHNFSIFJXHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-[(2-hydroxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-[(2-hydroxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3,5-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: 5.422865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8109453
• LogD (pH = 7.4): 4.011483
• Log P: 3.971267
• 摩尔折射率: 129.4935 cm^3
• 极化性: 50.14667 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: 4.67
• LOG S: -4.25
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5