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

• ChemBase编号: 769919
• 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)CCC)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(cc1)C
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O5S2/c1-4-5-18(24)23-11-10-16-17(13-23)29-21(19(16)20(25)28-3)30(26,27)22-12-15-8-6-14(2)7-9-15/h6-9,22H,4-5,10-13H2,1-3H3
• InChIKey: NNECOOBFQHCFNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6527696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4737895
• LogD (pH = 7.4): 3.3105326
• Log P: 3.4764855
• 摩尔折射率: 116.1929 cm^3
• 极化性: 45.36077 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: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.92
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4