methyl 2-(ethylsulfamoyl)-6-(4-phenylbutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 589221
• 分子式: C21H26N2O5S2
• 平均质量: 450.57154
• 单一同位素质量: 450.12831394
• SMILES: c1(c(c2c(s1)CN(C(=O)CCCc1ccccc1)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C21H26N2O5S2/c1-3-22-30(26,27)21-19(20(25)28-2)16-12-13-23(14-17(16)29-21)18(24)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,22H,3,7,10-14H2,1-2H3
• InChIKey: PIYHSHAQMQSYHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(ethylsulfamoyl)-6-(4-phenylbutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(ethylsulfamoyl)-6-(4-phenylbutanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(ethylamino)sulfonyl]-6-(4-phenylbutanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.667906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1711676
• LogD (pH = 7.4): 3.012292
• Log P: 3.1737716
• 摩尔折射率: 115.9837 cm^3
• 极化性: 45.43741 Å^3
• 极化表面积: 92.78 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: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.83
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6