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

• ChemBase编号: 657426
• 分子式: C24H26N2O5S2
• 平均质量: 486.60364
• 单一同位素质量: 486.12831394
• SMILES: c1(S(=O)(=O)N(Cc2ccccc2)C)c(c2c(s1)CN(Cc1c(O)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(Cc1ccccc1)C)Cc1ccccc1O
• InChI: InChI=1S/C24H26N2O5S2/c1-25(14-17-8-4-3-5-9-17)33(29,30)24-22(23(28)31-2)19-12-13-26(16-21(19)32-24)15-18-10-6-7-11-20(18)27/h3-11,27H,12-16H2,1-2H3
• InChIKey: MEBGCAWAKNNEHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[benzyl(methyl)sulfamoyl]-6-[(2-hydroxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[benzyl(methyl)sulfamoyl]-6-[(2-hydroxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[benzyl(methyl)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: 8.738323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1839483
• LogD (pH = 7.4): 4.1600194
• Log P: 4.235649
• 摩尔折射率: 129.1428 cm^3
• 极化性: 50.300392 Å^3
• 极化表面积: 87.15 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: 7
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.81
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6