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

• ChemBase编号: 832674
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(S(=O)(=O)Nc2c(C)cccc2)c(c2c(s1)CN(C(=O)CCC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1C)C(=O)CCC(C)C
• InChI: InChI=1S/C22H28N2O5S2/c1-14(2)9-10-19(25)24-12-11-16-18(13-24)30-22(20(16)21(26)29-4)31(27,28)23-17-8-6-5-7-15(17)3/h5-8,14,23H,9-13H2,1-4H3
• InChIKey: XUVXDLCEXOKNSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.7077346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9617531
• LogD (pH = 7.4): 3.261066
• Log P: 4.1415586
• 摩尔折射率: 120.5075 cm^3
• 极化性: 47.190247 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.74
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5