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

• ChemBase编号: 553499
• 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(O)cccc1)CC2)C(=O)OC)S(=O)(=O)NCCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1)Cc1ccccc1O
• InChI: InChI=1S/C24H26N2O5S2/c1-31-23(28)22-19-12-14-26(15-18-9-5-6-10-20(18)27)16-21(19)32-24(22)33(29,30)25-13-11-17-7-3-2-4-8-17/h2-10,25,27H,11-16H2,1H3
• InChIKey: QWKYCNSGTDOUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2-hydroxyphenyl)methyl]-2-[(2-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2-hydroxyphenyl)methyl]-2-[(2-phenylethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2-hydroxybenzyl)-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: 7.7019005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2437196
• LogD (pH = 7.4): 4.0733204
• Log P: 4.0970664
• 摩尔折射率: 129.0011 cm^3
• 极化性: 50.302555 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 4.11
• LOG S: -4.55
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7