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

• ChemBase编号: 346050
• 分子式: C19H21ClN2O5S2
• 平均质量: 456.96344
• 单一同位素质量: 456.05804146
• SMILES: c1(c(c2c(s1)CN(C(=O)CC)CC2)C(=O)OC)S(=O)(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1cccc(c1)Cl)C(=O)CC
• InChI: InChI=1S/C19H21ClN2O5S2/c1-3-16(23)22-8-7-14-15(11-22)28-19(17(14)18(24)27-2)29(25,26)21-10-12-5-4-6-13(20)9-12/h4-6,9,21H,3,7-8,10-11H2,1-2H3
• InChIKey: MMRDUYSDSLQSKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.652767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.119844
• LogD (pH = 7.4): 2.9565864
• Log P: 3.1225402
• 摩尔折射率: 111.3555 cm^3
• 极化性: 43.70064 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6
• 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: -4.71
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4