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

• ChemBase编号: 424507
• 分子式: C22H30N2O5S2
• 平均质量: 466.614
• 单一同位素质量: 466.15961407
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(Cc1cc(c(c(c1)C)O)C)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cc(C)c(c(c1)C)O)CC
• InChI: InChI=1S/C22H30N2O5S2/c1-6-24(7-2)31(27,28)22-19(21(26)29-5)17-8-9-23(13-18(17)30-22)12-16-10-14(3)20(25)15(4)11-16/h10-11,25H,6-9,12-13H2,1-5H3
• InChIKey: WTUOLOUFYAQDPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-(4-hydroxy-3,5-dimethylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.93
• LOG S: -3.86
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.5914147
• LogD (pH = 7.4): 4.2318325
• Log P: 4.2516346
• 摩尔折射率: 124.1098 cm^3
• 极化性: 47.94404 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
• Acid pKa: 10.209379
• 质子受体: 5