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

• ChemBase编号: 525939
• 分子式: C20H21ClN2O5S2
• 平均质量: 468.97414
• 单一同位素质量: 468.05804146
• SMILES: c1(c(c2c(s1)CN(C(=O)CC=C)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: C=CCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN2O5S2/c1-3-4-17(24)23-10-9-15-16(12-23)29-20(18(15)19(25)28-2)30(26,27)22-11-13-5-7-14(21)8-6-13/h3,5-8,22H,1,4,9-12H2,2H3
• InChIKey: VMLGWVISZSYNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(but-3-enoyl)-2-{[(4-chlorophenyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(but-3-enoyl)-2-{[(4-chlorophenyl)methyl]sulfamoyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3-butenoyl)-2-{[(4-chlorobenzyl)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): 3.2604249
• LogD (pH = 7.4): 3.0971677
• Log P: 3.263121
• 摩尔折射率: 116.0006 cm^3
• 极化性: 45.27691 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: 2.94
• LOG S: -4.91
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6