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

• ChemBase编号: 401965
• 分子式: C23H30N2O5S2
• 平均质量: 478.6247
• 单一同位素质量: 478.15961407
• SMILES: c1(c(c2c(s1)CN(C(=O)C(CC)CC)CC2)C(=O)OC)S(=O)(=O)NCCc1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCCc1ccccc1)CC
• InChI: InChI=1S/C23H30N2O5S2/c1-4-17(5-2)21(26)25-14-12-18-19(15-25)31-23(20(18)22(27)30-3)32(28,29)24-13-11-16-9-7-6-8-10-16/h6-10,17,24H,4-5,11-15H2,1-3H3
• InChIKey: SJSINMWIQRJBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-ethylbutanoyl)-2-[(2-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-ethylbutanoyl)-2-[(2-phenylethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2-ethylbutanoyl)-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: 7.666024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.236665
• LogD (pH = 7.4): 4.0772495
• Log P: 4.23928
• 摩尔折射率: 125.0822 cm^3
• 极化性: 49.102867 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.99
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6