methyl 6-(2,3-dihydro-1-benzofuran-2-carbonyl)-2-[(3-methylbutyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 831111
• 分子式: C23H28N2O6S2
• 平均质量: 492.60822
• 单一同位素质量: 492.13887863
• SMILES: c1(c(c2c(s1)CN(C(=O)C1Oc3c(C1)cccc3)CC2)C(=O)OC)S(=O)(=O)NCCC(C)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC(C)C)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C23H28N2O6S2/c1-14(2)8-10-24-33(28,29)23-20(22(27)30-3)16-9-11-25(13-19(16)32-23)21(26)18-12-15-6-4-5-7-17(15)31-18/h4-7,14,18,24H,8-13H2,1-3H3
• InChIKey: VJHZQKDPADPFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2,3-dihydro-1-benzofuran-2-carbonyl)-2-[(3-methylbutyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2,3-dihydro-1-benzofuran-2-carbonyl)-2-[(3-methylbutyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-2-{[(3-methylbutyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.667018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4705436
• LogD (pH = 7.4): 3.3114135
• Log P: 3.473153
• 摩尔折射率: 124.7504 cm^3
• 极化性: 49.096718 Å^3
• 极化表面积: 102.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.98
• 极化表面积: 102.01 Å^2